N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide

C27H36N6O3 — CID 135924280

IUPACN-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(OC)cc2O)n1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-6-28-27(35)26-30-29-25(22-15-21(18(2)3)24(36-5)16-23(22)34)33(26)20-9-7-19(8-10-20)17-32-13-11-31(4)12-14-32/h7-10,15-16,18,34H,6,11-14,17H2,1-5H3,(H,28,35)
InChIKeyZGPQBTAJHFUOAA-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.27
Rot. Bonds8

About N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide

N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 135924280) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID135924280
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(OC)cc2O)n1-c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-6-28-27(35)26-30-29-25(22-15-21(18(2)3)24(36-5)16-23(22)34)33(26)20-9-7-19(8-10-20)17-32-13-11-31(4)12-14-32/h7-10,15-16,18,34H,6,11-14,17H2,1-5H3,(H,28,35)
InChIKeyZGPQBTAJHFUOAA-UHFFFAOYSA-N
XLogP3.27
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571
ethane;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide;5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 143939815
[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl carbamate
CID 136987089
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 135924258
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
(2S)-5-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 164792634
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-(4-methyl-4-sulfanylpentyl)piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;4-[(4-methoxyphenyl)methylsulfanyl]-4-methylpentanal
CID 157145389

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide (CID 135924280) is N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(OC)cc2O)n1-c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZGPQBTAJHFUOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-6-28-27(35)26-30-29-25(22-15-21(18(2)3)24(36-5)16-23(22)34)33(26)20-9-7-19(8-10-20)17-32-13-11-31(4)12-14-32/h7-10,15-16,18,34H,6,11-14,17H2,1-5H3,(H,28,35).
What are the key properties of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide?
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).