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

C15H16FN3OS — CID 63458608

IUPAC4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCc1nnc(SCc2ccc(F)cc2C#CCCO)n1C
InChIInChI=1S/C15H16FN3OS/c1-11-17-18-15(19(11)2)21-10-13-6-7-14(16)9-12(13)5-3-4-8-20/h6-7,9,20H,4,8,10H2,1-2H3
InChIKeyJSLCAQGFOVVMJB-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.29
Rot. Bonds4

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

4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 63458608) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID63458608
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCc1nnc(SCc2ccc(F)cc2C#CCCO)n1C
InChIInChI=1S/C15H16FN3OS/c1-11-17-18-15(19(11)2)21-10-13-6-7-14(16)9-12(13)5-3-4-8-20/h6-7,9,20H,4,8,10H2,1-2H3
InChIKeyJSLCAQGFOVVMJB-UHFFFAOYSA-N
XLogP2.29
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.29
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 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol (CID 63458608) is 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol is Cc1nnc(SCc2ccc(F)cc2C#CCCO)n1C.
What is the InChIKey of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is JSLCAQGFOVVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-11-17-18-15(19(11)2)21-10-13-6-7-14(16)9-12(13)5-3-4-8-20/h6-7,9,20H,4,8,10H2,1-2H3.
What are the key properties of 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 305.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 63458608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).