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

C13H17ClN4 — CID 112592985

IUPAC[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(Cl)cc(-c2nnc(CN)n2C(C)C)c1
InChIInChI=1S/C13H17ClN4/c1-8(2)18-12(7-15)16-17-13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7,15H2,1-3H3
InChIKeyKOICAMIHUQZRDU-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.95
Rot. Bonds3

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

[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592985) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID112592985
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCc1cc(Cl)cc(-c2nnc(CN)n2C(C)C)c1
InChIInChI=1S/C13H17ClN4/c1-8(2)18-12(7-15)16-17-13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7,15H2,1-3H3
InChIKeyKOICAMIHUQZRDU-UHFFFAOYSA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 112592985) is [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is Cc1cc(Cl)cc(-c2nnc(CN)n2C(C)C)c1.
What is the InChIKey of [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KOICAMIHUQZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-8(2)18-12(7-15)16-17-13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7,15H2,1-3H3.
What are the key properties of [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 264.76 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-5-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).