1-(5-propan-2-yltriazol-1-yl)ethanethiol

C7H13N3S — CID 163802704

IUPAC1-(5-propan-2-yltriazol-1-yl)ethanethiol
SMILESCC(C)c1cnnn1C(C)S
InChIInChI=1S/C7H13N3S/c1-5(2)7-4-8-9-10(7)6(3)11/h4-6,11H,1-3H3
InChIKeyNGJPUZUVPMNOSP-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.85
Rot. Bonds2

About 1-(5-propan-2-yltriazol-1-yl)ethanethiol

1-(5-propan-2-yltriazol-1-yl)ethanethiol (PubChem CID 163802704) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-(5-propan-2-yltriazol-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(5-propan-2-yltriazol-1-yl)ethanethiol
PubChem CID163802704
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-(5-propan-2-yltriazol-1-yl)ethanethiol
SMILESCC(C)c1cnnn1C(C)S
InChIInChI=1S/C7H13N3S/c1-5(2)7-4-8-9-10(7)6(3)11/h4-6,11H,1-3H3
InChIKeyNGJPUZUVPMNOSP-UHFFFAOYSA-N
XLogP1.85
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.85
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

1,5-di(propan-2-yl)triazole
CID 161103432
1-methylsulfanyl-5-propan-2-yltriazole
CID 153215052
2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)
CID 158086166
1-cyclopropyl-5-propan-2-yltriazole
CID 166500050
5-(1-bromoethyl)-1-butan-2-yltriazole
CID 130567264
dimethyl-(3-propan-2-yltriazol-4-yl)phosphane
CID 134414555
5-propan-2-yl-1-sulfanylimidazole
CID 174139305
N-methyl-1-(3-methyltriazol-4-yl)ethanamine
CID 114687181
4,6-di(propan-2-yl)triazolo[1,5-a]pyrazine
CID 177282830
2-(3-methyltriazol-4-yl)propan-1-amine
CID 114691377
(1S)-N-methyl-1-(3-methyltriazol-4-yl)ethanamine;dihydrochloride
CID 167732679
1-(3-propan-2-yltriazol-4-yl)ethanone
CID 126982417

Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yltriazol-1-yl)ethanethiol?
The IUPAC name of 1-(5-propan-2-yltriazol-1-yl)ethanethiol (CID 163802704) is 1-(5-propan-2-yltriazol-1-yl)ethanethiol.
What is the SMILES notation for 1-(5-propan-2-yltriazol-1-yl)ethanethiol?
The canonical SMILES for 1-(5-propan-2-yltriazol-1-yl)ethanethiol is CC(C)c1cnnn1C(C)S.
What is the InChIKey of 1-(5-propan-2-yltriazol-1-yl)ethanethiol?
The InChIKey is NGJPUZUVPMNOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-5(2)7-4-8-9-10(7)6(3)11/h4-6,11H,1-3H3.
What are the key properties of 1-(5-propan-2-yltriazol-1-yl)ethanethiol?
1-(5-propan-2-yltriazol-1-yl)ethanethiol has a molecular weight of 171.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yltriazol-1-yl)ethanethiol is sourced from PubChem (CID 163802704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).