(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide

C18H25N5O — CID 95310400

IUPAC(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
SMILESC[C@@H](CC(=O)NCc1cccnc1-n1cncn1)C1CCCCC1
InChIInChI=1S/C18H25N5O/c1-14(15-6-3-2-4-7-15)10-17(24)21-11-16-8-5-9-20-18(16)23-13-19-12-22-23/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyTVOKMVFZJZBVNE-AWEZNQCLSA-N
MW327.43 g/mol
LogP2.88
Rot. Bonds6

About (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide

(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide (PubChem CID 95310400) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
PubChem CID95310400
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
SMILESC[C@@H](CC(=O)NCc1cccnc1-n1cncn1)C1CCCCC1
InChIInChI=1S/C18H25N5O/c1-14(15-6-3-2-4-7-15)10-17(24)21-11-16-8-5-9-20-18(16)23-13-19-12-22-23/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3,(H,21,24)/t14-/m0/s1
InChIKeyTVOKMVFZJZBVNE-AWEZNQCLSA-N
XLogP2.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

3-piperidin-4-yl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]butanamide;hydrochloride
CID 122084280
2-[(2R)-oxolan-2-yl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 94026509
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 56822123
1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55701789
3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 55720204
(2R)-2-methyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethylsulfanyl)propanamide
CID 96559151
3-piperidin-4-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 119866382
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-2-(1,2,4-triazol-1-yl)pyridine
CID 55698193
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazolidine-3-carboxamide
CID 75267831
(3S)-1,1-dioxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]thiolane-3-carboxamide
CID 94026506
3-piperidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119846768

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide?
The IUPAC name of (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide (CID 95310400) is (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide.
What is the SMILES notation for (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide?
The canonical SMILES for (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide is C[C@@H](CC(=O)NCc1cccnc1-n1cncn1)C1CCCCC1.
What is the InChIKey of (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide?
The InChIKey is TVOKMVFZJZBVNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14(15-6-3-2-4-7-15)10-17(24)21-11-16-8-5-9-20-18(16)23-13-19-12-22-23/h5,8-9,12-15H,2-4,6-7,10-11H2,1H3,(H,21,24)/t14-/m0/s1.
What are the key properties of (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide?
(3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide has a molecular weight of 327.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclohexyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]butanamide is sourced from PubChem (CID 95310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).