1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol

C11H21N3S — CID 178008150

IUPAC1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
SMILESCC(C)CCCn1cc(CC(C)S)nn1
InChIInChI=1S/C11H21N3S/c1-9(2)5-4-6-14-8-11(12-13-14)7-10(3)15/h8-10,15H,4-7H2,1-3H3
InChIKeyLNYJFGCLSUKUQE-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.58
Rot. Bonds6

About 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol

1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol (PubChem CID 178008150) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
PubChem CID178008150
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol
SMILESCC(C)CCCn1cc(CC(C)S)nn1
InChIInChI=1S/C11H21N3S/c1-9(2)5-4-6-14-8-11(12-13-14)7-10(3)15/h8-10,15H,4-7H2,1-3H3
InChIKeyLNYJFGCLSUKUQE-UHFFFAOYSA-N
XLogP2.58
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
ethane;4-(4-methoxybutyl)-1-(4-methylpentyl)triazole
CID 155739820
1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
CID 160995329
4-(2-methylpropyl)-1-propyltriazole
CID 89029688
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
1,4-bis(5-methylhexyl)triazole;5-(3-methylbutyl)-1-(8-methylnonyl)triazole;bis(4-(6-methylheptyl)-1-(4-methylpentyl)triazole);bis(1-(7-methyloctyl)-5-(4-methylpentyl)triazole)
CID 157306003
4-(4-methylpentyl)-1-[(E)-pent-3-enyl]triazole
CID 130446232
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
1-(4-azidobutyl)-4-(2-methylpropyl)triazole
CID 174868893
1,4-bis(5-methylhexyl)triazole;1,5-bis(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-5-(5-methylhexyl)triazole);5-(6-methylheptyl)-1-(5-methylhexyl)triazole;bis(1-(6-methylheptyl)-4-(4-methylpentyl)triazole)
CID 159671207

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol?
The IUPAC name of 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol (CID 178008150) is 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol.
What is the SMILES notation for 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol?
The canonical SMILES for 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol is CC(C)CCCn1cc(CC(C)S)nn1.
What is the InChIKey of 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol?
The InChIKey is LNYJFGCLSUKUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-9(2)5-4-6-14-8-11(12-13-14)7-10(3)15/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol?
1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol has a molecular weight of 227.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylpentyl)triazol-4-yl]propane-2-thiol is sourced from PubChem (CID 178008150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).