2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine

C9H18N4 — CID 60980738

IUPAC2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCn1cncn1
InChIInChI=1S/C9H18N4/c1-9(2,3)11-5-4-6-13-8-10-7-12-13/h7-8,11H,4-6H2,1-3H3
InChIKeyFHKFLNXPHRKFJM-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.06
Rot. Bonds4

About 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine

2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine (PubChem CID 60980738) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine
PubChem CID60980738
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine
SMILESCC(C)(C)NCCCn1cncn1
InChIInChI=1S/C9H18N4/c1-9(2,3)11-5-4-6-13-8-10-7-12-13/h7-8,11H,4-6H2,1-3H3
InChIKeyFHKFLNXPHRKFJM-UHFFFAOYSA-N
XLogP1.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-1,2,4-Triazole-1-propanamine
CID 4379682
N-tert-Butyl-N',N''-diethyl-N'-[1,2,4]triazol-4-yl-[1,3,5]triazine-2,4,6-triamine
CID 650820
1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 6484104
3-(1H-1,2,4-triazol-1-yl)propan-1-amine hydrochloride
CID 44119709
4-(1H-1,2,4-triazol-1-yl)butan-2-amine
CID 43118947
3-(1H-1,2,4-triazol-1-yl)butan-2-amine
CID 50987516
3,3,3-trifluoro-N-methyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563568
3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156563625
Ethane;molecular hydrogen;3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
CID 156801772
N-butan-2-yl-3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine;molecular hydrogen
CID 156801813
1-t-Butyl-3(t-butylamino)[1,2,4]triazole
CID 102597896
2-Fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 84650762

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine (CID 60980738) is 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine is CC(C)(C)NCCCn1cncn1.
What is the InChIKey of 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine?
The InChIKey is FHKFLNXPHRKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-9(2,3)11-5-4-6-13-8-10-7-12-13/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine?
2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine has a molecular weight of 182.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]propan-2-amine is sourced from PubChem (CID 60980738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).