3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

C10H9F2N5OS — CID 62807351

IUPAC3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc(SC(F)F)cc2)n1
InChIInChI=1S/C10H9F2N5OS/c11-9(12)19-6-3-1-5(2-4-6)14-8(18)7-15-10(13)17-16-7/h1-4,9H,(H,14,18)(H3,13,15,16,17)
InChIKeySEZUUACOPLSDNI-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.95
Rot. Bonds4

About 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62807351) has the molecular formula C10H9F2N5OS and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62807351
Molecular FormulaC10H9F2N5OS
Molecular Weight285.28 g/mol
Exact Mass285.05
IUPAC Name3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)Nc2ccc(SC(F)F)cc2)n1
InChIInChI=1S/C10H9F2N5OS/c11-9(12)19-6-3-1-5(2-4-6)14-8(18)7-15-10(13)17-16-7/h1-4,9H,(H,14,18)(H3,13,15,16,17)
InChIKeySEZUUACOPLSDNI-UHFFFAOYSA-N
XLogP1.95
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 62807351) is 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)Nc2ccc(SC(F)F)cc2)n1.
What is the InChIKey of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is SEZUUACOPLSDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N5OS/c11-9(12)19-6-3-1-5(2-4-6)14-8(18)7-15-10(13)17-16-7/h1-4,9H,(H,14,18)(H3,13,15,16,17).
What are the key properties of 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 285.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62807351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).