(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

C18H25N5O — CID 124606786

IUPAC(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESC[C@@H](C(=O)NCc1cccc(-n2cncn2)c1)N1CCCCCC1
InChIInChI=1S/C18H25N5O/c1-15(22-9-4-2-3-5-10-22)18(24)20-12-16-7-6-8-17(11-16)23-14-19-13-21-23/h6-8,11,13-15H,2-5,9-10,12H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyYSJNLQGTNZFCHP-HNNXBMFYSA-N
MW327.43 g/mol
LogP2.15
Rot. Bonds5

About (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide

(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (PubChem CID 124606786) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
PubChem CID124606786
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
SMILESC[C@@H](C(=O)NCc1cccc(-n2cncn2)c1)N1CCCCCC1
InChIInChI=1S/C18H25N5O/c1-15(22-9-4-2-3-5-10-22)18(24)20-12-16-7-6-8-17(11-16)23-14-19-13-21-23/h6-8,11,13-15H,2-5,9-10,12H2,1H3,(H,20,24)/t15-/m0/s1
InChIKeyYSJNLQGTNZFCHP-HNNXBMFYSA-N
XLogP2.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
2-(4-cyclopropylphenyl)-2-hydroxy-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 166259540
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
2-(2-methylpropyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 136526414
tert-butyl (2S,3R)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721804
tert-butyl (2R,3S)-2-propan-2-yl-3-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 124721806
2-N,3-N-bis[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazine-2,3-diamine
CID 166216423
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propan-1-amine
CID 63943267
1-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 95936437
3-(4-aminophenyl)-3-methyl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]butanamide
CID 166319108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide (CID 124606786) is (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is C[C@@H](C(=O)NCc1cccc(-n2cncn2)c1)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
The InChIKey is YSJNLQGTNZFCHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-15(22-9-4-2-3-5-10-22)18(24)20-12-16-7-6-8-17(11-16)23-14-19-13-21-23/h6-8,11,13-15H,2-5,9-10,12H2,1H3,(H,20,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide?
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide has a molecular weight of 327.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 124606786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).