1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C68H66N8O6 — CID 172986691

IUPAC1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.CC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H32N4O3.C34H34N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24;1-24(2)30-19-28(21-35-37-34(39)36-29-14-15-31-27(18-29)16-17-38(31)3)32(40-22-25-10-6-4-7-11-25)20-33(30)41-23-26-12-8-5-9-13-26/h4-20,23H,21-22H2,1-3H3,(H,36,39);4-21,24H,22-23H2,1-3H3,(H2,36,37,39)/b;35-21+
InChIKeyWAEJYZLMDIRZMQ-DZGTUHCHSA-N
MW1091.33 g/mol
LogP14.62
Rot. Bonds19

About 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 172986691) has the molecular formula C68H66N8O6 and a molecular weight of 1091.33 g/mol. Its IUPAC name is 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID172986691
Molecular FormulaC68H66N8O6
Molecular Weight1091.33 g/mol
Exact Mass1090.51
IUPAC Name1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.CC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C34H32N4O3.C34H34N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24;1-24(2)30-19-28(21-35-37-34(39)36-29-14-15-31-27(18-29)16-17-38(31)3)32(40-22-25-10-6-4-7-11-25)20-33(30)41-23-26-12-8-5-9-13-26/h4-20,23H,21-22H2,1-3H3,(H,36,39);4-21,24H,22-23H2,1-3H3,(H2,36,37,39)/b;35-21+
InChIKeyWAEJYZLMDIRZMQ-DZGTUHCHSA-N
XLogP14.62
TPSA150.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.33
LogP ≤ 514.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

CID 172945681
CID 172945681
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea
CID 67340950
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 68749303
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea
CID 59707335
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 58385253
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one;N-[4-methoxy-3-[methyl(propyl)amino]phenyl]-4-methyl-2-phenylmethoxy-5-propan-2-ylbenzamide;4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;4-methoxy-3-N-methyl-3-N-propylbenzene-1,3-diamine;4-methyl-2-phenylmethoxy-5-propan-2-ylbenzoic acid
CID 159712450
1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 89248532

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 172986691) is 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.CC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is WAEJYZLMDIRZMQ-DZGTUHCHSA-N. The full InChI is InChI=1S/C34H32N4O3.C34H34N4O3/c1-23(2)28-19-29(33-35-36-34(39)38(33)27-14-15-30-26(18-27)16-17-37(30)3)32(41-22-25-12-8-5-9-13-25)20-31(28)40-21-24-10-6-4-7-11-24;1-24(2)30-19-28(21-35-37-34(39)36-29-14-15-31-27(18-29)16-17-38(31)3)32(40-22-25-10-6-4-7-11-25)20-33(30)41-23-26-12-8-5-9-13-26/h4-20,23H,21-22H2,1-3H3,(H,36,39);4-21,24H,22-23H2,1-3H3,(H2,36,37,39)/b;35-21+.
What are the key properties of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 1091.33 g/mol, XLogP of 14.62, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 172986691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).