[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine

C17H17ClN4 — CID 94938737

IUPAC[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
SMILESCc1ccc(-n2nnc(CN)c2-c2ccccc2C)cc1Cl
InChIInChI=1S/C17H17ClN4/c1-11-5-3-4-6-14(11)17-16(10-19)20-21-22(17)13-8-7-12(2)15(18)9-13/h3-9H,10,19H2,1-2H3
InChIKeyPMBLRLAKOTWNKN-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.66
Rot. Bonds3

About [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine

[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine (PubChem CID 94938737) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
PubChem CID94938737
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
SMILESCc1ccc(-n2nnc(CN)c2-c2ccccc2C)cc1Cl
InChIInChI=1S/C17H17ClN4/c1-11-5-3-4-6-14(11)17-16(10-19)20-21-22(17)13-8-7-12(2)15(18)9-13/h3-9H,10,19H2,1-2H3
InChIKeyPMBLRLAKOTWNKN-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 82198461
3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
CID 94937823
4-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]-N,N-dimethylaniline
CID 94939636
[5-(2-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanamine
CID 82198074
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
[5-(2-methylphenyl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanamine
CID 82220928
[1-(4-chlorophenyl)-5-(2-methoxyphenyl)triazol-4-yl]methanamine
CID 94940134
[1-(3,4-dimethylphenyl)-5-(4-methylphenyl)triazol-4-yl]methanamine
CID 82196160
[5-(2-fluorophenyl)-1-phenyltriazol-4-yl]methanamine
CID 82200276
[5-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)triazol-4-yl]methanamine
CID 94938674
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[5-(2-chlorophenyl)-1-ethyltriazol-4-yl]methanamine
CID 82207486

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine (CID 94938737) is [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine is Cc1ccc(-n2nnc(CN)c2-c2ccccc2C)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine?
The InChIKey is PMBLRLAKOTWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c1-11-5-3-4-6-14(11)17-16(10-19)20-21-22(17)13-8-7-12(2)15(18)9-13/h3-9H,10,19H2,1-2H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine?
[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine has a molecular weight of 312.80 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94938737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).