2-heptyltriazol-4-amine

C9H18N4 — CID 165480790

IUPAC2-heptyltriazol-4-amine
SMILESCCCCCCCn1ncc(N)n1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-7-13-11-8-9(10)12-13/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyMQLMWVFQLPCXHF-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.83
Rot. Bonds6

About 2-heptyltriazol-4-amine

2-heptyltriazol-4-amine (PubChem CID 165480790) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-heptyltriazol-4-amine.

Molecular Properties

Compound Name2-heptyltriazol-4-amine
PubChem CID165480790
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name2-heptyltriazol-4-amine
SMILESCCCCCCCn1ncc(N)n1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-7-13-11-8-9(10)12-13/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyMQLMWVFQLPCXHF-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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

6-(4-aminotriazol-2-yl)hexan-2-one
CID 67367591
2-(3-propan-2-yloxypropyl)triazol-4-amine
CID 165480310
2-(3,3-difluoropropyl)triazol-4-amine
CID 84651323
1-dodecylimidazol-4-amine
CID 10848375
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
5-(3-octylimidazol-4-yl)pyridin-2-amine
CID 114721585
1-hexylpyrazole-3,4-diamine
CID 122672209
2-decyltetrazole
CID 90743217
2-(cyclohexyloxymethyl)triazol-4-amine
CID 165473073
1-nonylindazol-3-amine
CID 63489930
1-decylpyrazole-4-sulfonamide
CID 81340467

Frequently Asked Questions

What is the IUPAC name of 2-heptyltriazol-4-amine?
The IUPAC name of 2-heptyltriazol-4-amine (CID 165480790) is 2-heptyltriazol-4-amine.
What is the SMILES notation for 2-heptyltriazol-4-amine?
The canonical SMILES for 2-heptyltriazol-4-amine is CCCCCCCn1ncc(N)n1.
What is the InChIKey of 2-heptyltriazol-4-amine?
The InChIKey is MQLMWVFQLPCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-2-3-4-5-6-7-13-11-8-9(10)12-13/h8H,2-7H2,1H3,(H2,10,12).
What are the key properties of 2-heptyltriazol-4-amine?
2-heptyltriazol-4-amine has a molecular weight of 182.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyltriazol-4-amine is sourced from PubChem (CID 165480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).