N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide

C13H13N5OS2 — CID 170148105

IUPACN-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-c2ccc(-c3n[nH]nc3N)s2)cc1
InChIInChI=1S/C13H13N5OS2/c1-21(19)17-9-4-2-8(3-5-9)10-6-7-11(20-10)12-13(14)16-18-15-12/h2-7,17H,1H3,(H3,14,15,16,18)
InChIKeyQKVYGTQNGNFFGB-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.49
Rot. Bonds4

About N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide

N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide (PubChem CID 170148105) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide
PubChem CID170148105
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC NameN-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(-c2ccc(-c3n[nH]nc3N)s2)cc1
InChIInChI=1S/C13H13N5OS2/c1-21(19)17-9-4-2-8(3-5-9)10-6-7-11(20-10)12-13(14)16-18-15-12/h2-7,17H,1H3,(H3,14,15,16,18)
InChIKeyQKVYGTQNGNFFGB-UHFFFAOYSA-N
XLogP2.49
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide?
The IUPAC name of N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide (CID 170148105) is N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide is CS(=O)Nc1ccc(-c2ccc(-c3n[nH]nc3N)s2)cc1.
What is the InChIKey of N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide?
The InChIKey is QKVYGTQNGNFFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-21(19)17-9-4-2-8(3-5-9)10-6-7-11(20-10)12-13(14)16-18-15-12/h2-7,17H,1H3,(H3,14,15,16,18).
What are the key properties of N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide?
N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide has a molecular weight of 319.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]phenyl]methanesulfinamide is sourced from PubChem (CID 170148105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).