4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole

C13H18ClN3 — CID 142678470

IUPAC4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole
SMILESCCCCN1CNN=C1Cc1ccccc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-3-8-17-10-15-16-13(17)9-11-6-4-5-7-12(11)14/h4-7,15H,2-3,8-10H2,1H3
InChIKeyQKCAJUIAJIYMIA-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.86
Rot. Bonds5

About 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole

4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole (PubChem CID 142678470) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole
PubChem CID142678470
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole
SMILESCCCCN1CNN=C1Cc1ccccc1Cl
InChIInChI=1S/C13H18ClN3/c1-2-3-8-17-10-15-16-13(17)9-11-6-4-5-7-12(11)14/h4-7,15H,2-3,8-10H2,1H3
InChIKeyQKCAJUIAJIYMIA-UHFFFAOYSA-N
XLogP2.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazol-4-yl]ethyl]piperidine
CID 142678380
3-[(2-chlorophenyl)methyl]-4-(2-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678386
3-[(2-chlorophenyl)methyl]-4-(2-methoxy-5-methylphenyl)-1,5-dihydro-1,2,4-triazole
CID 142678444
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
azane;1-butyl-2-chlorobenzene
CID 19011342
4-butyl-3-(trifluoromethyl)-1,5-dihydro-1,2,4-triazole
CID 90781184
3-[(2-chlorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394894
3-[(2-chloro-5-methoxyphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole
CID 142678452
5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762457
3-[(2-chlorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 55091065
1-(2-butoxyethyl)-2-chlorobenzene
CID 91693275
3-(2,2-dimethylpropyl)-4-propyl-1,5-dihydro-1,2,4-triazole
CID 91260082

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole (CID 142678470) is 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole is CCCCN1CNN=C1Cc1ccccc1Cl.
What is the InChIKey of 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole?
The InChIKey is QKCAJUIAJIYMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-2-3-8-17-10-15-16-13(17)9-11-6-4-5-7-12(11)14/h4-7,15H,2-3,8-10H2,1H3.
What are the key properties of 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole?
4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole has a molecular weight of 251.76 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[(2-chlorophenyl)methyl]-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 142678470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).