N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide

C18H15N5O — CID 95783316

IUPACN-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide
SMILESC[C@H](NC(=O)c1cccc(-n2cncn2)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H15N5O/c1-13(15-5-2-4-14(8-15)10-19)22-18(24)16-6-3-7-17(9-16)23-12-20-11-21-23/h2-9,11-13H,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMQUURNJBNUQNHE-ZDUSSCGKSA-N
MW317.35 g/mol
LogP2.63
Rot. Bonds4

About N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide

N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide (PubChem CID 95783316) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide
PubChem CID95783316
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC NameN-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide
SMILESC[C@H](NC(=O)c1cccc(-n2cncn2)c1)c1cccc(C#N)c1
InChIInChI=1S/C18H15N5O/c1-13(15-5-2-4-14(8-15)10-19)22-18(24)16-6-3-7-17(9-16)23-12-20-11-21-23/h2-9,11-13H,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMQUURNJBNUQNHE-ZDUSSCGKSA-N
XLogP2.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17494838
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 35905657
3-phenoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582876
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 7899681
3-cyano-N-(1-naphthalen-2-ylethyl)benzamide
CID 4824219
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
3-[(3-methylphenyl)methoxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 134037268
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
5-fluoro-2-[[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
CID 97088925

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide (CID 95783316) is N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide is C[C@H](NC(=O)c1cccc(-n2cncn2)c1)c1cccc(C#N)c1.
What is the InChIKey of N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MQUURNJBNUQNHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15N5O/c1-13(15-5-2-4-14(8-15)10-19)22-18(24)16-6-3-7-17(9-16)23-12-20-11-21-23/h2-9,11-13H,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide?
N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 317.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 95783316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).