[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

C14H19ClN4 — CID 112594081

IUPAC[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4/c1-10(2)9-19-13(17-18-14(19)8-16)7-11-3-5-12(15)6-4-11/h3-6,10H,7-9,16H2,1-2H3
InChIKeyOHTWQJVNOCUNCF-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.64
Rot. Bonds5

About [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine

[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112594081) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112594081
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4/c1-10(2)9-19-13(17-18-14(19)8-16)7-11-3-5-12(15)6-4-11/h3-6,10H,7-9,16H2,1-2H3
InChIKeyOHTWQJVNOCUNCF-UHFFFAOYSA-N
XLogP2.64
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-[(3,4-dimethylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944256
[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 112592957
[5-[(3-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594127
[5-[(3-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594188
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
[5-[(2-methylphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594120
3-(chloromethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398657
[5-(4-chloro-3-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 107995965
4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521857
[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]methanamine
CID 112594055
3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 126101845
[5-methoxy-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 83876417

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine (CID 112594081) is [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is CC(C)Cn1c(CN)nnc1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OHTWQJVNOCUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-10(2)9-19-13(17-18-14(19)8-16)7-11-3-5-12(15)6-4-11/h3-6,10H,7-9,16H2,1-2H3.
What are the key properties of [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine?
[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 278.79 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112594081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).