N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide

C19H16FN5O — CID 167799924

IUPACN-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2cccc(C#N)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN5O/c1-13-18(19(26)24(2)17-5-3-4-15(10-17)11-21)22-23-25(13)12-14-6-8-16(20)9-7-14/h3-10H,12H2,1-2H3
InChIKeyKCSYZRQTFLCBOE-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.92
Rot. Bonds4

About N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide

N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide (PubChem CID 167799924) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
PubChem CID167799924
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC NameN-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2cccc(C#N)c2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C19H16FN5O/c1-13-18(19(26)24(2)17-5-3-4-15(10-17)11-21)22-23-25(13)12-14-6-8-16(20)9-7-14/h3-10H,12H2,1-2H3
InChIKeyKCSYZRQTFLCBOE-UHFFFAOYSA-N
XLogP2.92
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-chloro-N-(3-cyanophenyl)-3-fluoro-N-methylbenzamide
CID 79035918
1-(3-cyanophenyl)-3-[(2R,4R)-4-[(4-fluorophenyl)methyl]piperidin-2-yl]-1-methylurea
CID 70194953
N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 129403357
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CID 55209867
N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107096775
N-(3-cyanophenyl)-2-(4-fluorophenyl)-N-methylquinoline-4-carboxamide
CID 60588460
N-(3-cyanophenyl)-N,2-dimethylpyrazole-3-carboxamide
CID 55153792
N-(3-cyanophenyl)-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79479305
2-amino-N-(3-cyanophenyl)-4,5-difluoro-N-methylbenzamide
CID 62980898
N-(3-cyanophenyl)-N,2-dimethylpyridine-4-carboxamide
CID 106752946

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide (CID 167799924) is N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)c2cccc(C#N)c2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is KCSYZRQTFLCBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c1-13-18(19(26)24(2)17-5-3-4-15(10-17)11-21)22-23-25(13)12-14-6-8-16(20)9-7-14/h3-10H,12H2,1-2H3.
What are the key properties of N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide?
N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-1-[(4-fluorophenyl)methyl]-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 167799924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).