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

C13H17ClN4 — CID 112592957

IUPAC[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4/c1-9(2)18-12(16-17-13(18)8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyFKCAHNVLOPFIBH-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.56
Rot. Bonds4

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

[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112592957) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID112592957
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4/c1-9(2)18-12(16-17-13(18)8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyFKCAHNVLOPFIBH-UHFFFAOYSA-N
XLogP2.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 112592957) is [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1Cc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is FKCAHNVLOPFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(2)18-12(16-17-13(18)8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of [5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-[(4-chlorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 264.76 g/mol, XLogP of 2.56, 4 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-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112592957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).