3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole

C12H14ClN3 — CID 115395050

IUPAC3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClN3/c1-3-6-16-8-14-15-12(16)10-5-4-9(2)11(13)7-10/h4-5,7-8H,3,6H2,1-2H3
InChIKeyWNSCHDOXNFTRLU-UHFFFAOYSA-N
MW235.72 g/mol
LogP3.32
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole

3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole (PubChem CID 115395050) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
PubChem CID115395050
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1cnnc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C12H14ClN3/c1-3-6-16-8-14-15-12(16)10-5-4-9(2)11(13)7-10/h4-5,7-8H,3,6H2,1-2H3
InChIKeyWNSCHDOXNFTRLU-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115395002
3-(4-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395074
3-(3-chloro-5-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395140
2-fluoro-5-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 62694499
3-(4-ethoxyphenyl)-4-propyl-1,2,4-triazole
CID 113301287
4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113301320
3-(3-chlorothiophen-2-yl)-4-propyl-1,2,4-triazole
CID 115395141
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
3-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 115395215
3-(3-propan-2-yloxyphenyl)-4-propyl-1,2,4-triazole
CID 113301344
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
CID 63724131
3-(3-chloro-2-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115395003

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole (CID 115395050) is 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole is CCCn1cnnc1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole?
The InChIKey is WNSCHDOXNFTRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-3-6-16-8-14-15-12(16)10-5-4-9(2)11(13)7-10/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole?
3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole has a molecular weight of 235.72 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115395050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).