N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide

C17H14ClFN4O — CID 4776642

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C17H14ClFN4O/c1-11-4-2-5-12(8-11)16(24)21-17-20-10-23(22-17)9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22,24)
InChIKeyCAOCRTLBWHUANO-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.68
Rot. Bonds4

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide (PubChem CID 4776642) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide
PubChem CID4776642
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1
InChIInChI=1S/C17H14ClFN4O/c1-11-4-2-5-12(8-11)16(24)21-17-20-10-23(22-17)9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22,24)
InChIKeyCAOCRTLBWHUANO-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide (CID 4776642) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ncn(Cc3c(F)cccc3Cl)n2)c1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide?
The InChIKey is CAOCRTLBWHUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-11-4-2-5-12(8-11)16(24)21-17-20-10-23(22-17)9-13-14(18)6-3-7-15(13)19/h2-8,10H,9H2,1H3,(H,21,22,24).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide has a molecular weight of 344.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methylbenzamide is sourced from PubChem (CID 4776642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).