5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

C11H9N3S — CID 2726127

IUPAC5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H9N3S/c1-2-8-15-11-12-10(13-14-11)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,12,13,14)
InChIKeyBOAHUXKIPLRPJN-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.20
Rot. Bonds3

About 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (PubChem CID 2726127) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
PubChem CID2726127
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C11H9N3S/c1-2-8-15-11-12-10(13-14-11)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,12,13,14)
InChIKeyBOAHUXKIPLRPJN-UHFFFAOYSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 95778
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CID 16260
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CID 213226
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CID 2133314
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CID 703379
CID 703379
CID 652295
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CID 594381
CID 594381
CID 2748790
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CID 71562931
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CID 2743576
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CID 605612
CID 605612

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (CID 2726127) is 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is C#CCSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The InChIKey is BOAHUXKIPLRPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-2-8-15-11-12-10(13-14-11)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,12,13,14).
What are the key properties of 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole has a molecular weight of 215.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2726127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).