4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol

C11H21N3S — CID 139426893

IUPAC4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol
SMILESCC(C)CCc1cnnn1CCCCS
InChIInChI=1S/C11H21N3S/c1-10(2)5-6-11-9-12-13-14(11)7-3-4-8-15/h9-10,15H,3-8H2,1-2H3
InChIKeyOBXQVVOWGHKQCR-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.58
Rot. Bonds7

About 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol

4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol (PubChem CID 139426893) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol
PubChem CID139426893
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol
SMILESCC(C)CCc1cnnn1CCCCS
InChIInChI=1S/C11H21N3S/c1-10(2)5-6-11-9-12-13-14(11)7-3-4-8-15/h9-10,15H,3-8H2,1-2H3
InChIKeyOBXQVVOWGHKQCR-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(6-methylheptyl)triazol-1-yl]butane-1-thiol
CID 130380781
5-(3-methylbutyl)-1-(8-methylnonyl)triazole
CID 59827215
1,5-bis(3-methylbutyl)triazole
CID 122630242
1-(9-methyldecyl)-5-(4-methylpentyl)triazole
CID 121260609
1-(7-methyloctyl)-5-(4-methylpentyl)triazole
CID 59827225
5-butyl-1-(7-methyloctyl)triazole
CID 69281455
bis(1,5-bis(4-methylpentyl)triazole);bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(5-(3-methylbutyl)-1-(5-methylhexyl)triazole);1-(3-methylbutyl)-5-(8-methylnonyl)triazole;bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 158745845
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
CID 126566664
methane;bis(1-(6-methylheptyl)-5-(2-methylpropyl)triazole)
CID 160506972
1,5-bis(5-methylhexyl)triazole;1-(3-methylbutyl)-5-(7-methyloctyl)triazole;bis(1-(3-methylbutyl)-5-(4-methylpentyl)triazole);5-(3-methylbutyl)-1-(4-methylpentyl)triazole;5-(6-methylheptyl)-1-(4-methylpentyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;bis(5-(5-methylhexyl)-1-(2-methylpropyl)triazole)
CID 158830017
1,5-bis(4-methylpentyl)triazole;bis(1-(3-methylbutyl)-5-(5-methylhexyl)triazole);bis(1-(3-methylbutyl)-5-(8-methylnonyl)triazole);bis(5-(6-methylheptyl)-1-(2-methylpropyl)triazole)
CID 159044207

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol?
The IUPAC name of 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol (CID 139426893) is 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol.
What is the SMILES notation for 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol?
The canonical SMILES for 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol is CC(C)CCc1cnnn1CCCCS.
What is the InChIKey of 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol?
The InChIKey is OBXQVVOWGHKQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-10(2)5-6-11-9-12-13-14(11)7-3-4-8-15/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol?
4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol has a molecular weight of 227.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylbutyl)triazol-1-yl]butane-1-thiol is sourced from PubChem (CID 139426893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).