3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol

C7H13N3OS — CID 60626166

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
SMILESCc1nnc(SCCCO)n1C
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-3-4-11/h11H,3-5H2,1-2H3
InChIKeyONESBNXTZMYBRH-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.60
Rot. Bonds4

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol (PubChem CID 60626166) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
PubChem CID60626166
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
SMILESCc1nnc(SCCCO)n1C
InChIInChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-3-4-11/h11H,3-5H2,1-2H3
InChIKeyONESBNXTZMYBRH-UHFFFAOYSA-N
XLogP0.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 63900440
[4-Methyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanol
CID 112352543
[5-(3-Fluoropropylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 112353361
[4-Methyl-5-(1,1,1-trifluoropropan-2-ylsulfanyl)-1,2,4-triazol-3-yl]methanol
CID 112353505
[4-Methyl-5-(5,5,5-trifluoropentylsulfanyl)-1,2,4-triazol-3-yl]methanol
CID 112413091
1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-3-fluoropropan-2-ol
CID 165876465
(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 4772871
3-Ethylsulfanyl-4,5-dimethyl-1,2,4-triazole
CID 20382662
5-ethylthio-3-hydroxymethyl-4-isobutyl-4H-1,2,4-triazole
CID 22938543
3-hydroxymethyl-5-methylthio-4-propyl-4H-1,2,4-triazole
CID 22938879
(4-Methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl)methanol
CID 33752746
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetaldehyde
CID 63407453

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol (CID 60626166) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol is Cc1nnc(SCCCO)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol?
The InChIKey is ONESBNXTZMYBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-6-8-9-7(10(6)2)12-5-3-4-11/h11H,3-5H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol has a molecular weight of 187.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 60626166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).