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

C13H15ClN4O — CID 106491058

IUPAC2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESCc1ccc(C(=O)NCCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9-4-5-10(11(14)7-9)13(19)15-6-2-3-12-16-8-17-18-12/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyDJJWVEDEXFGKAQ-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.13
Rot. Bonds5

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

2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 106491058) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID106491058
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESCc1ccc(C(=O)NCCCc2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C13H15ClN4O/c1-9-4-5-10(11(14)7-9)13(19)15-6-2-3-12-16-8-17-18-12/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyDJJWVEDEXFGKAQ-UHFFFAOYSA-N
XLogP2.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
5-chloro-2-(ethylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64523585
3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518360
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
5,6-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64547910
3,4,5-trichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64547327
2-bromo-5-fluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64545931
3-(ethylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-4-carboxamide
CID 105070362
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 106491058) is 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is Cc1ccc(C(=O)NCCCc2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is DJJWVEDEXFGKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-4-5-10(11(14)7-9)13(19)15-6-2-3-12-16-8-17-18-12/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 278.74 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 106491058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).