5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide

C11H11N7O2S2 — CID 118732582

IUPAC5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NCc2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C11H11N7O2S2/c12-22(19,20)11-16-15-10(21-11)13-6-8-7-18(17-14-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)(H2,12,19,20)
InChIKeyQYHSRIMBIKVIKO-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.38
Rot. Bonds5

About 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 118732582) has the molecular formula C11H11N7O2S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID118732582
Molecular FormulaC11H11N7O2S2
Molecular Weight337.39 g/mol
Exact Mass337.04
IUPAC Name5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNS(=O)(=O)c1nnc(NCc2cn(-c3ccccc3)nn2)s1
InChIInChI=1S/C11H11N7O2S2/c12-22(19,20)11-16-15-10(21-11)13-6-8-7-18(17-14-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)(H2,12,19,20)
InChIKeyQYHSRIMBIKVIKO-UHFFFAOYSA-N
XLogP0.38
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 118732582) is 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide is NS(=O)(=O)c1nnc(NCc2cn(-c3ccccc3)nn2)s1.
What is the InChIKey of 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is QYHSRIMBIKVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2S2/c12-22(19,20)11-16-15-10(21-11)13-6-8-7-18(17-14-8)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,13,15)(H2,12,19,20).
What are the key properties of 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 337.39 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenyltriazol-4-yl)methylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 118732582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).