(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine

C13H18N4 — CID 104904387

IUPAC(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H18N4/c1-9(2)8-11(14)13-15-12(16-17-13)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKeyFPRNCQIKYWXJEF-LLVKDONJSA-N
MW230.31 g/mol
LogP2.52
Rot. Bonds4

About (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine

(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine (PubChem CID 104904387) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
PubChem CID104904387
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCC(C)C[C@@H](N)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C13H18N4/c1-9(2)8-11(14)13-15-12(16-17-13)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKeyFPRNCQIKYWXJEF-LLVKDONJSA-N
XLogP2.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The IUPAC name of (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine (CID 104904387) is (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine.
What is the SMILES notation for (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The canonical SMILES for (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine is CC(C)C[C@@H](N)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine?
The InChIKey is FPRNCQIKYWXJEF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N4/c1-9(2)8-11(14)13-15-12(16-17-13)10-6-4-3-5-7-10/h3-7,9,11H,8,14H2,1-2H3,(H,15,16,17)/t11-/m1/s1.
What are the key properties of (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine?
(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine is sourced from PubChem (CID 104904387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).