2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide

C10H8F2N6O3S — CID 91685738

IUPAC2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)n1N
InChIInChI=1S/C10H8F2N6O3S/c11-7(12)9-15-16-10(17(9)14)22-6-2-1-4(18(20)21)3-5(6)8(13)19/h1-3,7H,14H2,(H2,13,19)
InChIKeyYVRJIIRFRIBIEL-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.09
Rot. Bonds5

About 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide

2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide (PubChem CID 91685738) has the molecular formula C10H8F2N6O3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
PubChem CID91685738
Molecular FormulaC10H8F2N6O3S
Molecular Weight330.28 g/mol
Exact Mass330.03
IUPAC Name2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)n1N
InChIInChI=1S/C10H8F2N6O3S/c11-7(12)9-15-16-10(17(9)14)22-6-2-1-4(18(20)21)3-5(6)8(13)19/h1-3,7H,14H2,(H2,13,19)
InChIKeyYVRJIIRFRIBIEL-UHFFFAOYSA-N
XLogP1.09
TPSA142.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentylsulfanyl-5-nitrobenzamide
CID 84594639
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
CID 36602557
2-cyclopentyl-4-fluoro-5-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzamide
CID 170761002
4-(2,4-dinitrophenyl)sulfanyl-1-hydroxynaphthalene-2-carboxamide
CID 15365079
2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide
CID 42629090
2-aminooxy-5-nitrobenzamide
CID 79421918
N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzamide
CID 170761380
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?
The IUPAC name of 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide (CID 91685738) is 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide.
What is the SMILES notation for 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?
The canonical SMILES for 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(C(F)F)n1N.
What is the InChIKey of 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?
The InChIKey is YVRJIIRFRIBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N6O3S/c11-7(12)9-15-16-10(17(9)14)22-6-2-1-4(18(20)21)3-5(6)8(13)19/h1-3,7H,14H2,(H2,13,19).
What are the key properties of 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide?
2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide has a molecular weight of 330.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide is sourced from PubChem (CID 91685738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).