3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

C13H13N3OS — CID 104603671

IUPAC3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCn1ncnc1SCc1ccc(C#CCO)cc1
InChIInChI=1S/C13H13N3OS/c1-16-13(14-10-15-16)18-9-12-6-4-11(5-7-12)3-2-8-17/h4-7,10,17H,8-9H2,1H3
InChIKeyFTAOIIUELMDNPD-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.45
Rot. Bonds3

About 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol

3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (PubChem CID 104603671) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
PubChem CID104603671
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
SMILESCn1ncnc1SCc1ccc(C#CCO)cc1
InChIInChI=1S/C13H13N3OS/c1-16-13(14-10-15-16)18-9-12-6-4-11(5-7-12)3-2-8-17/h4-7,10,17H,8-9H2,1H3
InChIKeyFTAOIIUELMDNPD-UHFFFAOYSA-N
XLogP1.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol (CID 104603671) is 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is Cn1ncnc1SCc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
The InChIKey is FTAOIIUELMDNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16-13(14-10-15-16)18-9-12-6-4-11(5-7-12)3-2-8-17/h4-7,10,17H,8-9H2,1H3.
What are the key properties of 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol?
3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol has a molecular weight of 259.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 104603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).