5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide

C15H13F2N7O3S — CID 5330811

IUPAC5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C15H13F2N7O3S/c16-10-2-1-3-11(17)12(10)21-15(25)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,26)27/h1-7H,(H,21,25)(H2,19,26,27)(H3,18,20,22,23)
InChIKeyJBOXDNIWQACYPW-UHFFFAOYSA-N
MW409.38 g/mol
LogP1.61
Rot. Bonds4

About 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide

5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide (PubChem CID 5330811) has the molecular formula C15H13F2N7O3S and a molecular weight of 409.38 g/mol. Its IUPAC name is 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide
PubChem CID5330811
Molecular FormulaC15H13F2N7O3S
Molecular Weight409.38 g/mol
Exact Mass409.08
IUPAC Name5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C15H13F2N7O3S/c16-10-2-1-3-11(17)12(10)21-15(25)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,26)27/h1-7H,(H,21,25)(H2,19,26,27)(H3,18,20,22,23)
InChIKeyJBOXDNIWQACYPW-UHFFFAOYSA-N
XLogP1.61
TPSA158.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide?
The IUPAC name of 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide (CID 5330811) is 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide?
The InChIKey is JBOXDNIWQACYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N7O3S/c16-10-2-1-3-11(17)12(10)21-15(25)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,26)27/h1-7H,(H,21,25)(H2,19,26,27)(H3,18,20,22,23).
What are the key properties of 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide?
5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 5330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).