2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide

C12H13ClN4O — CID 40501662

IUPAC2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccccc1Cl)n1cncn1
InChIInChI=1S/C12H13ClN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-4-2-3-5-11(10)13/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyLYMYJMFHKFOWLW-VIFPVBQESA-N
MW264.72 g/mol
LogP1.92
Rot. Bonds4

About 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide

2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide (PubChem CID 40501662) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide
PubChem CID40501662
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide
SMILESC[C@@H](CNC(=O)c1ccccc1Cl)n1cncn1
InChIInChI=1S/C12H13ClN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-4-2-3-5-11(10)13/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyLYMYJMFHKFOWLW-VIFPVBQESA-N
XLogP1.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 40501663
3-bromo-N-[(2R)-2-(1,2,4-triazol-1-yl)propyl]benzamide
CID 7445036
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
N-(3-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119998030
2-chloro-N-(4-chloro-2-methylbutyl)benzamide
CID 114306157
N-[2-(1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 110226018
2-chloro-N-[(1-ethylpyrazol-3-yl)methyl]benzamide
CID 19331013
(2R)-N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950969
(3R)-N-phenyl-3-(1,2,4-triazol-1-yl)butanamide
CID 39730515
2-chloro-N-[2-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]ethyl]benzamide
CID 55659343
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
2-chloro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide (CID 40501662) is 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide is C[C@@H](CNC(=O)c1ccccc1Cl)n1cncn1.
What is the InChIKey of 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
The InChIKey is LYMYJMFHKFOWLW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-9(17-8-14-7-16-17)6-15-12(18)10-4-2-3-5-11(10)13/h2-5,7-9H,6H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide?
2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide has a molecular weight of 264.72 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-(1,2,4-triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 40501662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).