4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

C12H13ClN4O2 — CID 56781979

IUPAC4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H13ClN4O2/c1-7-15-11(17-16-7)6-14-12(18)9-4-3-8(13)5-10(9)19-2/h3-5H,6H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyVITYATQCCBJVRA-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.71
Rot. Bonds4

About 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56781979) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56781979
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C12H13ClN4O2/c1-7-15-11(17-16-7)6-14-12(18)9-4-3-8(13)5-10(9)19-2/h3-5H,6H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyVITYATQCCBJVRA-UHFFFAOYSA-N
XLogP1.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56781979) is 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is COc1cc(Cl)ccc1C(=O)NCc1n[nH]c(C)n1.
What is the InChIKey of 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is VITYATQCCBJVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-7-15-11(17-16-7)6-14-12(18)9-4-3-8(13)5-10(9)19-2/h3-5H,6H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 280.72 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56781979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).