3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one

C28H31N5O3 — CID 58385253

IUPAC3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2ccccc2)c(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)cc1C(C)C
InChIInChI=1S/C28H31N5O3/c1-19(2)23-16-24(25(15-20(23)3)36-18-21-7-5-4-6-8-21)27-30-31-28(34)33(27)22-9-10-26(29-17-22)32-11-13-35-14-12-32/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,31,34)
InChIKeyKGYAOZHZDDTAFC-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one

3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 58385253) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID58385253
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCc1cc(OCc2ccccc2)c(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)cc1C(C)C
InChIInChI=1S/C28H31N5O3/c1-19(2)23-16-24(25(15-20(23)3)36-18-21-7-5-4-6-8-21)27-30-31-28(34)33(27)22-9-10-26(29-17-22)32-11-13-35-14-12-32/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,31,34)
InChIKeyKGYAOZHZDDTAFC-UHFFFAOYSA-N
XLogP4.47
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

[4-[1-bis(phenylmethoxy)phosphoryl-4-(6-morpholin-4-yl-3-pyridinyl)-5-oxo-1,2,4-triazol-3-yl]-5-phenylmethoxy-2-propan-2-ylphenyl] dihydrogen phosphate
CID 123586120
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
3-(2,4-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
3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 59829857
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
[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 137053084
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
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
benzyl (3R)-3-hydroxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoate
CID 130196328
ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 144807720
4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 136501824
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is Cc1cc(OCc2ccccc2)c(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)cc1C(C)C.
What is the InChIKey of 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is KGYAOZHZDDTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19(2)23-16-24(25(15-20(23)3)36-18-21-7-5-4-6-8-21)27-30-31-28(34)33(27)22-9-10-26(29-17-22)32-11-13-35-14-12-32/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,31,34).
What are the key properties of 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 485.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58385253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).