3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine

C9H18N4 — CID 60978884

IUPAC3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine
SMILESCCC(C)C(C)NCc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-4-7(2)8(3)10-5-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyBAWZZTKQLPFXRZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.33
Rot. Bonds5

About 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine

3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine (PubChem CID 60978884) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine.

Molecular Properties

Compound Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine
PubChem CID60978884
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine
SMILESCCC(C)C(C)NCc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-4-7(2)8(3)10-5-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyBAWZZTKQLPFXRZ-UHFFFAOYSA-N
XLogP1.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine?
The IUPAC name of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine (CID 60978884) is 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine.
What is the SMILES notation for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine?
The canonical SMILES for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine is CCC(C)C(C)NCc1ncn[nH]1.
What is the InChIKey of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine?
The InChIKey is BAWZZTKQLPFXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-4-7(2)8(3)10-5-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine?
3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine has a molecular weight of 182.27 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-2-amine is sourced from PubChem (CID 60978884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).