[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid

C21H21N5O4 — CID 151540062

IUPAC[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1NC(=O)O
InChIInChI=1S/C21H21N5O4/c1-11(2)14-9-15(18(27)10-16(14)22-21(29)30)19-23-24-20(28)26(19)13-4-5-17-12(8-13)6-7-25(17)3/h4-11,22,27H,1-3H3,(H,24,28)(H,29,30)
InChIKeyPYHCDHLQGOFANF-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.64
Rot. Bonds4

About [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid (PubChem CID 151540062) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid.

Molecular Properties

Compound Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
PubChem CID151540062
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1NC(=O)O
InChIInChI=1S/C21H21N5O4/c1-11(2)14-9-15(18(27)10-16(14)22-21(29)30)19-23-24-20(28)26(19)13-4-5-17-12(8-13)6-7-25(17)3/h4-11,22,27H,1-3H3,(H,24,28)(H,29,30)
InChIKeyPYHCDHLQGOFANF-UHFFFAOYSA-N
XLogP3.64
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
CID 138526263
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
CID 144807759
N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
CID 136501843
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
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
CID 136501864
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
CID 135955840
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
CID 136994974

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid?
The IUPAC name of [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) is [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid.
What is the SMILES notation for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid?
The canonical SMILES for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1NC(=O)O.
What is the InChIKey of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid?
The InChIKey is PYHCDHLQGOFANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-11(2)14-9-15(18(27)10-16(14)22-21(29)30)19-23-24-20(28)26(19)13-4-5-17-12(8-13)6-7-25(17)3/h4-11,22,27H,1-3H3,(H,24,28)(H,29,30).
What are the key properties of [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid?
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid has a molecular weight of 407.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid is sourced from PubChem (CID 151540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).