1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide

C21H18ClFN6O — CID 24649483

IUPAC1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(c2cccc(F)c2)c2nccn2C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClFN6O/c1-13-25-19(27-29(13)17-8-6-15(22)7-9-17)21(30)26-18(20-24-10-11-28(20)2)14-4-3-5-16(23)12-14/h3-12,18H,1-2H3,(H,26,30)
InChIKeyVTDZGBGVRQIUKC-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 24649483) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID24649483
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(c2cccc(F)c2)c2nccn2C)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClFN6O/c1-13-25-19(27-29(13)17-8-6-15(22)7-9-17)21(30)26-18(20-24-10-11-28(20)2)14-4-3-5-16(23)12-14/h3-12,18H,1-2H3,(H,26,30)
InChIKeyVTDZGBGVRQIUKC-UHFFFAOYSA-N
XLogP3.62
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
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5-chloro-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1-benzofuran-2-carboxamide
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2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
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CID 47014678
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CID 25368073
7-fluoro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylquinoline-3-carboxamide
CID 46808458
(2R)-2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide (CID 24649483) is 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(c2cccc(F)c2)c2nccn2C)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is VTDZGBGVRQIUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-13-25-19(27-29(13)17-8-6-15(22)7-9-17)21(30)26-18(20-24-10-11-28(20)2)14-4-3-5-16(23)12-14/h3-12,18H,1-2H3,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 424.87 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24649483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).