4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol

C12H11N3OS — CID 121454557

IUPAC4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol
SMILESC#CCSc1n[nH]c(Cc2ccc(O)cc2)n1
InChIInChI=1S/C12H11N3OS/c1-2-7-17-12-13-11(14-15-12)8-9-3-5-10(16)6-4-9/h1,3-6,16H,7-8H2,(H,13,14,15)
InChIKeyBXXXKGDQSCNUGQ-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.83
Rot. Bonds4

About 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol

4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol (PubChem CID 121454557) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol
PubChem CID121454557
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol
SMILESC#CCSc1n[nH]c(Cc2ccc(O)cc2)n1
InChIInChI=1S/C12H11N3OS/c1-2-7-17-12-13-11(14-15-12)8-9-3-5-10(16)6-4-9/h1,3-6,16H,7-8H2,(H,13,14,15)
InChIKeyBXXXKGDQSCNUGQ-UHFFFAOYSA-N
XLogP1.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol?
The IUPAC name of 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol (CID 121454557) is 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol.
What is the SMILES notation for 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol?
The canonical SMILES for 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol is C#CCSc1n[nH]c(Cc2ccc(O)cc2)n1.
What is the InChIKey of 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol?
The InChIKey is BXXXKGDQSCNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-2-7-17-12-13-11(14-15-12)8-9-3-5-10(16)6-4-9/h1,3-6,16H,7-8H2,(H,13,14,15).
What are the key properties of 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol?
4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol has a molecular weight of 245.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-prop-2-ynylsulfanyl-1H-1,2,4-triazol-5-yl)methyl]phenol is sourced from PubChem (CID 121454557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).