1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide

C15H16ClN7O — CID 56794536

IUPAC1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCc2ncn[nH]2)nn1-c1ccccc1Cl
InChIInChI=1S/C15H16ClN7O/c1-10-20-14(22-23(10)12-6-3-2-5-11(12)16)15(24)17-8-4-7-13-18-9-19-21-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,24)(H,18,19,21)
InChIKeyLRSMDWCREOKZBM-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.71
Rot. Bonds6

About 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide

1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 56794536) has the molecular formula C15H16ClN7O and a molecular weight of 345.79 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID56794536
Molecular FormulaC15H16ClN7O
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC Name1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCCc2ncn[nH]2)nn1-c1ccccc1Cl
InChIInChI=1S/C15H16ClN7O/c1-10-20-14(22-23(10)12-6-3-2-5-11(12)16)15(24)17-8-4-7-13-18-9-19-21-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,24)(H,18,19,21)
InChIKeyLRSMDWCREOKZBM-UHFFFAOYSA-N
XLogP1.71
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(2-methylphenyl)-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692615
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
6-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64546919
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64519526
3,4,5-trichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-2-carboxamide
CID 64547327
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
N-(2-aminoethyl)-1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119385059
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]thiophene-2-carboxamide
CID 64518007

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide (CID 56794536) is 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCCc2ncn[nH]2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is LRSMDWCREOKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O/c1-10-20-14(22-23(10)12-6-3-2-5-11(12)16)15(24)17-8-4-7-13-18-9-19-21-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,24)(H,18,19,21).
What are the key properties of 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide?
1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56794536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).