4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

C22H36ClN3 — CID 141080645

IUPAC4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H36ClN3/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-25-24-18-26(22)20-16-15-19(2)21(23)17-20/h15-17,24H,3-14,18H2,1-2H3
InChIKeyLTVQUOVCXYRRTN-UHFFFAOYSA-N
MW378.00 g/mol
LogP7.03
Rot. Bonds13

About 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole

4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (PubChem CID 141080645) has the molecular formula C22H36ClN3 and a molecular weight of 378.00 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
PubChem CID141080645
Molecular FormulaC22H36ClN3
Molecular Weight378.00 g/mol
Exact Mass377.26
IUPAC Name4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
SMILESCCCCCCCCCCCCCC1=NNCN1c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H36ClN3/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-25-24-18-26(22)20-16-15-19(2)21(23)17-20/h15-17,24H,3-14,18H2,1-2H3
InChIKeyLTVQUOVCXYRRTN-UHFFFAOYSA-N
XLogP7.03
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.00
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 54453976
4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol
CID 141060021
4-(2-fluorophenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole
CID 142660357
4-[4-(aminomethyl)-3-chlorophenyl]-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174481584
4-[4-(aminomethyl)-3-chlorophenyl]-3-tritriacontyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174477663
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
3-chloro-4-(3-chloro-4-methylphenyl)-5-propyl-1,2,4-triazole
CID 55184756
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
[1-(3-chloro-4-methylphenyl)imidazol-4-yl]methanamine
CID 82472948
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2038481
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole (CID 141080645) is 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is CCCCCCCCCCCCCC1=NNCN1c1ccc(C)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
The InChIKey is LTVQUOVCXYRRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-25-24-18-26(22)20-16-15-19(2)21(23)17-20/h15-17,24H,3-14,18H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole?
4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole has a molecular weight of 378.00 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 141080645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).