1-heptyl-5-(3-methylsulfanylbutyl)triazole

C14H27N3S — CID 126566003

IUPAC1-heptyl-5-(3-methylsulfanylbutyl)triazole
SMILESCCCCCCCn1nncc1CCC(C)SC
InChIInChI=1S/C14H27N3S/c1-4-5-6-7-8-11-17-14(12-15-16-17)10-9-13(2)18-3/h12-13H,4-11H2,1-3H3
InChIKeyKKPIWGCGPAXGJB-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.93
Rot. Bonds10

About 1-heptyl-5-(3-methylsulfanylbutyl)triazole

1-heptyl-5-(3-methylsulfanylbutyl)triazole (PubChem CID 126566003) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 1-heptyl-5-(3-methylsulfanylbutyl)triazole.

Molecular Properties

Compound Name1-heptyl-5-(3-methylsulfanylbutyl)triazole
PubChem CID126566003
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name1-heptyl-5-(3-methylsulfanylbutyl)triazole
SMILESCCCCCCCn1nncc1CCC(C)SC
InChIInChI=1S/C14H27N3S/c1-4-5-6-7-8-11-17-14(12-15-16-17)10-9-13(2)18-3/h12-13H,4-11H2,1-3H3
InChIKeyKKPIWGCGPAXGJB-UHFFFAOYSA-N
XLogP3.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-heptyl-5-(3-methylsulfanylbutyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
5-(3-methylbutyl)-1-(8-methylnonyl)triazole
CID 59827215
5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
CID 126566664
5-heptyl-1-(2-methylpropyl)triazole
CID 126571203
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol
CID 139426893
4-(3-propyltriazol-4-yl)butan-2-amine
CID 114690307
5-(5-butyltriazol-1-yl)-2-ethylpentanal
CID 87815011
1,5-bis(3-methylbutyl)triazole
CID 122630242
4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
CID 130380781

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(3-methylsulfanylbutyl)triazole?
The IUPAC name of 1-heptyl-5-(3-methylsulfanylbutyl)triazole (CID 126566003) is 1-heptyl-5-(3-methylsulfanylbutyl)triazole.
What is the SMILES notation for 1-heptyl-5-(3-methylsulfanylbutyl)triazole?
The canonical SMILES for 1-heptyl-5-(3-methylsulfanylbutyl)triazole is CCCCCCCn1nncc1CCC(C)SC.
What is the InChIKey of 1-heptyl-5-(3-methylsulfanylbutyl)triazole?
The InChIKey is KKPIWGCGPAXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-4-5-6-7-8-11-17-14(12-15-16-17)10-9-13(2)18-3/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-heptyl-5-(3-methylsulfanylbutyl)triazole?
1-heptyl-5-(3-methylsulfanylbutyl)triazole has a molecular weight of 269.46 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(3-methylsulfanylbutyl)triazole is sourced from PubChem (CID 126566003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).