N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide

C16H14F2N4OS — CID 26499294

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(SC(F)F)cc3)ccc21
InChIInChI=1S/C16H14F2N4OS/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)24-16(17)18/h3-9,16H,2H2,1H3,(H,19,23)
InChIKeyNZQJRWKBRRISKT-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.02
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 26499294) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID26499294
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(SC(F)F)cc3)ccc21
InChIInChI=1S/C16H14F2N4OS/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)24-16(17)18/h3-9,16H,2H2,1H3,(H,19,23)
InChIKeyNZQJRWKBRRISKT-UHFFFAOYSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
CID 26894071
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
1-ethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzotriazole-5-carboxamide
CID 135877247
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
1-ethyl-N-(2,4,6-trimethylphenyl)benzotriazole-5-carboxamide
CID 26085870
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051598
N-(5-acetamido-2-methoxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 42091729
N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601
N-(3-chloro-4-pyridin-2-ylsulfanylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 51133620
1-ethyl-N-[3-(tetrazol-1-yl)phenyl]benzotriazole-5-carboxamide
CID 8852352

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide (CID 26499294) is N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc(SC(F)F)cc3)ccc21.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is NZQJRWKBRRISKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)24-16(17)18/h3-9,16H,2H2,1H3,(H,19,23).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 26499294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).