(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone

C7H6N4OS — CID 649991

IUPAC(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone
SMILESNc1nncn1C(=O)c1cccs1
InChIInChI=1S/C7H6N4OS/c8-7-10-9-4-11(7)6(12)5-2-1-3-13-5/h1-4H,(H2,8,10)
InChIKeyCBLBVHALAPNDKR-UHFFFAOYSA-N
MW194.22 g/mol
LogP0.61
Rot. Bonds1

About (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone

(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone (PubChem CID 649991) has the molecular formula C7H6N4OS and a molecular weight of 194.22 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone
PubChem CID649991
Molecular FormulaC7H6N4OS
Molecular Weight194.22 g/mol
Exact Mass194.03
IUPAC Name(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone
SMILESNc1nncn1C(=O)c1cccs1
InChIInChI=1S/C7H6N4OS/c8-7-10-9-4-11(7)6(12)5-2-1-3-13-5/h1-4H,(H2,8,10)
InChIKeyCBLBVHALAPNDKR-UHFFFAOYSA-N
XLogP0.61
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone?
The IUPAC name of (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone (CID 649991) is (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone is Nc1nncn1C(=O)c1cccs1.
What is the InChIKey of (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone?
The InChIKey is CBLBVHALAPNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4OS/c8-7-10-9-4-11(7)6(12)5-2-1-3-13-5/h1-4H,(H2,8,10).
What are the key properties of (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone?
(3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone has a molecular weight of 194.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-4-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 649991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).