5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine

C11H13ClN4 — CID 141199114

IUPAC5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-7(2)16-10(14-15-11(16)13)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H2,13,15)
InChIKeyJSVOOKWYQLGQGM-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.76
Rot. Bonds2

About 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine

5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 141199114) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID141199114
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-7(2)16-10(14-15-11(16)13)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H2,13,15)
InChIKeyJSVOOKWYQLGQGM-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine (CID 141199114) is 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is JSVOOKWYQLGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7(2)16-10(14-15-11(16)13)8-4-3-5-9(12)6-8/h3-7H,1-2H3,(H2,13,15).
What are the key properties of 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 236.71 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 141199114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).