5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane

C27H38N6O3 — CID 142606046

IUPAC5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32N6O3.C2H6/c1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;1-2/h5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);1-2H3
InChIKeyMKTRYTZPKWLYKO-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.65
Rot. Bonds7

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane (PubChem CID 142606046) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane.

Molecular Properties

Compound Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
PubChem CID142606046
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
SMILESCC.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32N6O3.C2H6/c1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;1-2/h5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);1-2H3
InChIKeyMKTRYTZPKWLYKO-UHFFFAOYSA-N
XLogP3.65
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.65
H-Bond Donors ≤ 54
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-(2,4-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
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
[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-(2,4-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
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
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
(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[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-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid;lutetium
CID 156683334
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134
(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
4-[4-[[4-[(4R)-4-amino-5-[[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-oxopropyl]amino]-5-oxopentanoyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide;(4R)-5-(2-carboxyethylamino)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;methane;tritiomethane
CID 159450333

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane?
The IUPAC name of 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) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane.
What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane?
The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane is CC.CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane?
The InChIKey is MKTRYTZPKWLYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3.C2H6/c1-4-27-25(34)24-29-28-23(20-13-19(16(2)3)21(32)14-22(20)33)31(24)18-7-5-17(6-8-18)15-30-11-9-26-10-12-30;1-2/h5-8,13-14,16,26,32-33H,4,9-12,15H2,1-3H3,(H,27,34);1-2H3.
What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane?
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane has a molecular weight of 494.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane is sourced from PubChem (CID 142606046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).