1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

C22H32N6O2 — CID 3239239

IUPAC1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1
InChIInChI=1S/C22H32N6O2/c1-4-13-28(18(29)14-17-24-21(23)27-26-17)22(11-6-5-7-12-22)20(30)25-19-15(2)9-8-10-16(19)3/h8-10H,4-7,11-14H2,1-3H3,(H,25,30)(H3,23,24,26,27)
InChIKeyPJKCSBWQCIVFQO-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.13
Rot. Bonds7

About 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide (PubChem CID 3239239) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
PubChem CID3239239
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
SMILESCCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1
InChIInChI=1S/C22H32N6O2/c1-4-13-28(18(29)14-17-24-21(23)27-26-17)22(11-6-5-7-12-22)20(30)25-19-15(2)9-8-10-16(19)3/h8-10H,4-7,11-14H2,1-3H3,(H,25,30)(H3,23,24,26,27)
InChIKeyPJKCSBWQCIVFQO-UHFFFAOYSA-N
XLogP3.13
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk-3145095
CID 118557502
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 118557066
5-benzyl-N-[(3S)-7,9-difluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155522577
1-[[(3-amino-1H-1,2,4-triazol-5-yl)acetyl](ethyl)amino]-N-phenylcyclohexanecarboxamide
CID 1504900
5-benzyl-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130299130
5-benzyl-N-[(3R,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130299219
5-benzyl-N-(5,5-difluoro-1-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299223
5-benzyl-N-[(3S,5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130299299
5-benzyl-N-[(5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130316459
5-benzyl-N-[(5S)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317186
5-benzyl-N-[(3S)-7,9-difluoro-2-oxospiro[3,4-dihydro-1H-1-benzazepine-5,1'-cyclopropane]-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317238

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide (CID 3239239) is 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide is CCCN(C(=O)Cc1nc(N)n[nH]1)C1(C(=O)Nc2c(C)cccc2C)CCCCC1.
What is the InChIKey of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
The InChIKey is PJKCSBWQCIVFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-13-28(18(29)14-17-24-21(23)27-26-17)22(11-6-5-7-12-22)20(30)25-19-15(2)9-8-10-16(19)3/h8-10H,4-7,11-14H2,1-3H3,(H,25,30)(H3,23,24,26,27).
What are the key properties of 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide?
1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-amino-1H-1,2,4-triazol-5-yl)acetyl]-propylamino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 3239239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).