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

C12H12Cl2N4O — CID 64547641

IUPAC3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N4O/c13-9-4-3-8(6-10(9)14)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18)
InChIKeyHTEVRPOTVGOBPO-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.47
Rot. Bonds5

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

3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (PubChem CID 64547641) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
PubChem CID64547641
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
SMILESO=C(NCCCc1ncn[nH]1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N4O/c13-9-4-3-8(6-10(9)14)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18)
InChIKeyHTEVRPOTVGOBPO-UHFFFAOYSA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.47
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

5,6-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64547910
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-indazole-5-carboxamide
CID 64518388
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-6-carboxamide
CID 64548430
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
2-oxo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3-dihydroindole-5-carboxamide
CID 103711180
6-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoyl]pyridine-3-carboxylic acid
CID 64523165
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044382
N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-3-carboxamide
CID 64546872

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide (CID 64547641) is 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is O=C(NCCCc1ncn[nH]1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
The InChIKey is HTEVRPOTVGOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-9-4-3-8(6-10(9)14)12(19)15-5-1-2-11-16-7-17-18-11/h3-4,6-7H,1-2,5H2,(H,15,19)(H,16,17,18).
What are the key properties of 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide?
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide has a molecular weight of 299.16 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide is sourced from PubChem (CID 64547641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).