(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine

C13H18N4 — CID 104899172

IUPAC(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCCCn1c(C)nnc1[C@@H](N)c1ccccc1
InChIInChI=1S/C13H18N4/c1-3-9-17-10(2)15-16-13(17)12(14)11-7-5-4-6-8-11/h4-8,12H,3,9,14H2,1-2H3/t12-/m0/s1
InChIKeyAIASXYRQGYLREA-LBPRGKRZSA-N
MW230.31 g/mol
LogP2.04
Rot. Bonds4

About (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine

(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine (PubChem CID 104899172) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine.

Molecular Properties

Compound Name(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
PubChem CID104899172
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
SMILESCCCn1c(C)nnc1[C@@H](N)c1ccccc1
InChIInChI=1S/C13H18N4/c1-3-9-17-10(2)15-16-13(17)12(14)11-7-5-4-6-8-11/h4-8,12H,3,9,14H2,1-2H3/t12-/m0/s1
InChIKeyAIASXYRQGYLREA-LBPRGKRZSA-N
XLogP2.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The IUPAC name of (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine (CID 104899172) is (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine.
What is the SMILES notation for (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The canonical SMILES for (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine is CCCn1c(C)nnc1[C@@H](N)c1ccccc1.
What is the InChIKey of (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine?
The InChIKey is AIASXYRQGYLREA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-9-17-10(2)15-16-13(17)12(14)11-7-5-4-6-8-11/h4-8,12H,3,9,14H2,1-2H3/t12-/m0/s1.
What are the key properties of (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine?
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine has a molecular weight of 230.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine is sourced from PubChem (CID 104899172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).