6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine

C9H18N4 — CID 62697014

IUPAC6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine
SMILESCn1ncnc1CCCCCCN
InChIInChI=1S/C9H18N4/c1-13-9(11-8-12-13)6-4-2-3-5-7-10/h8H,2-7,10H2,1H3
InChIKeyZNSJBTFHSAKJHT-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.88
Rot. Bonds6

About 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine

6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine (PubChem CID 62697014) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine.

Molecular Properties

Compound Name6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine
PubChem CID62697014
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine
SMILESCn1ncnc1CCCCCCN
InChIInChI=1S/C9H18N4/c1-13-9(11-8-12-13)6-4-2-3-5-7-10/h8H,2-7,10H2,1H3
InChIKeyZNSJBTFHSAKJHT-UHFFFAOYSA-N
XLogP0.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.88
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

1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
CID 45791132
3-Heptadecyl-1H-1,2,4-triazole
CID 558137
2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
CID 16767398
2-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine hydrochloride
CID 71755778
3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-amine dihydrochloride
CID 119030842
3-(1-methyl-1H-1,2,4-triazol-3-yl)propan-1-amine hydrochloride
CID 121553864
2-(1-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine dihydrochloride
CID 138040238
1-(2-Fluoroethyl)-3-heptyl-1,2,4-triazole
CID 21869096
3-Decyl-1-(2-fluoroethyl)-1,2,4-triazole
CID 21869107
2-(1-Methyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 55291514
1-(1-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine
CID 75470323
5-Hexyl-1H-1,2,4-triazole
CID 558136

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine?
The IUPAC name of 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine (CID 62697014) is 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine.
What is the SMILES notation for 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine?
The canonical SMILES for 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine is Cn1ncnc1CCCCCCN.
What is the InChIKey of 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine?
The InChIKey is ZNSJBTFHSAKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-13-9(11-8-12-13)6-4-2-3-5-7-10/h8H,2-7,10H2,1H3.
What are the key properties of 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine?
6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine has a molecular weight of 182.27 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,2,4-triazol-3-yl)hexan-1-amine is sourced from PubChem (CID 62697014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).