3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol

C12H13N3OS2 — CID 63457623

IUPAC3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccc(C#CCO)s2)n1C
InChIInChI=1S/C12H13N3OS2/c1-9-13-14-12(15(9)2)17-8-11-6-5-10(18-11)4-3-7-16/h5-6,16H,7-8H2,1-2H3
InChIKeyRMLJAFRPQHKQJJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.82
Rot. Bonds3

About 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol

3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol (PubChem CID 63457623) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol
PubChem CID63457623
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol
SMILESCc1nnc(SCc2ccc(C#CCO)s2)n1C
InChIInChI=1S/C12H13N3OS2/c1-9-13-14-12(15(9)2)17-8-11-6-5-10(18-11)4-3-7-16/h5-6,16H,7-8H2,1-2H3
InChIKeyRMLJAFRPQHKQJJ-UHFFFAOYSA-N
XLogP1.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol (CID 63457623) is 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol is Cc1nnc(SCc2ccc(C#CCO)s2)n1C.
What is the InChIKey of 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol?
The InChIKey is RMLJAFRPQHKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-9-13-14-12(15(9)2)17-8-11-6-5-10(18-11)4-3-7-16/h5-6,16H,7-8H2,1-2H3.
What are the key properties of 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol?
3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol has a molecular weight of 279.39 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophen-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63457623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).