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

C16H14ClFN4 — CID 94937203

IUPAC[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
SMILESCc1c(Cl)cccc1-n1nnc(CN)c1-c1cccc(F)c1
InChIInChI=1S/C16H14ClFN4/c1-10-13(17)6-3-7-15(10)22-16(14(9-19)20-21-22)11-4-2-5-12(18)8-11/h2-8H,9,19H2,1H3
InChIKeyKBEUTMWHHSNRKI-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.49
Rot. Bonds3

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

[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine (PubChem CID 94937203) has the molecular formula C16H14ClFN4 and a molecular weight of 316.77 g/mol. Its IUPAC name is [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
PubChem CID94937203
Molecular FormulaC16H14ClFN4
Molecular Weight316.77 g/mol
Exact Mass316.09
IUPAC Name[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
SMILESCc1c(Cl)cccc1-n1nnc(CN)c1-c1cccc(F)c1
InChIInChI=1S/C16H14ClFN4/c1-10-13(17)6-3-7-15(10)22-16(14(9-19)20-21-22)11-4-2-5-12(18)8-11/h2-8H,9,19H2,1H3
InChIKeyKBEUTMWHHSNRKI-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,4-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82198604
[1-(2,3-dimethylphenyl)-5-(4-fluorophenyl)triazol-4-yl]methanamine
CID 82195761
[5-(3-fluorophenyl)-1-(2-methoxy-5-methylphenyl)triazol-4-yl]methanamine
CID 94940092
[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
CID 94936044
[5-(3-chlorophenyl)-1-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82197137
[5-(3-fluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207879
[1-(3-chloro-2-methylphenyl)-5-(methoxymethyl)triazol-4-yl]methanamine
CID 82196436
1-(2,3-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carbaldehyde
CID 82195707
[1-(3,5-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanol
CID 82198742
[1-(4-chlorophenyl)-5-(3-fluorophenyl)triazol-4-yl]methanol
CID 82200781
[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]methanamine
CID 82083524
[1-(3-fluorophenyl)-5-(trichloromethyl)triazol-4-yl]methanamine
CID 94937660

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine (CID 94937203) is [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine is Cc1c(Cl)cccc1-n1nnc(CN)c1-c1cccc(F)c1.
What is the InChIKey of [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine?
The InChIKey is KBEUTMWHHSNRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4/c1-10-13(17)6-3-7-15(10)22-16(14(9-19)20-21-22)11-4-2-5-12(18)8-11/h2-8H,9,19H2,1H3.
What are the key properties of [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine?
[1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine has a molecular weight of 316.77 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-methylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94937203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).