4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one

C20H27N5O3 — CID 126804137

IUPAC4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1c(C(=O)N2CCCNC(=O)C2C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H27N5O3/c1-5-17-18(20(27)24-12-6-11-21-19(26)14(24)4)22-23-25(17)15-7-9-16(10-8-15)28-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,26)
InChIKeyATLNJTYZUUXQAQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.97
Rot. Bonds5

About 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one

4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 126804137) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
PubChem CID126804137
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one
SMILESCCc1c(C(=O)N2CCCNC(=O)C2C)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H27N5O3/c1-5-17-18(20(27)24-12-6-11-21-19(26)14(24)4)22-23-25(17)15-7-9-16(10-8-15)28-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,26)
InChIKeyATLNJTYZUUXQAQ-UHFFFAOYSA-N
XLogP1.97
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119376951
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
5-ethyl-N-piperidin-4-yl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119390482
5-ethyl-N-(3-methylpiperidin-4-yl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120554105
[5-ethyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542458
2-[[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-methylamino]acetic acid
CID 119346326
5-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 120947162
N-[2-(aminomethyl)cyclopentyl]-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119605319
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
N-(1-aminohexan-2-yl)-5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 119668831

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one (CID 126804137) is 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one is CCc1c(C(=O)N2CCCNC(=O)C2C)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is ATLNJTYZUUXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-17-18(20(27)24-12-6-11-21-19(26)14(24)4)22-23-25(17)15-7-9-16(10-8-15)28-13(2)3/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,21,26).
What are the key properties of 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one?
4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 385.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 126804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).