3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H13FN6S — CID 169343307

IUPAC3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1SCc1ccccc1F)c1nn[nH]n1
InChIInChI=1S/C17H13FN6S/c18-14-6-2-1-5-12(14)11-25-16-8-4-3-7-15(16)20-10-13(9-19)17-21-23-24-22-17/h1-8,10,20H,11H2,(H,21,22,23,24)
InChIKeyBMCJYJVZMOAJDZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.61
Rot. Bonds6

About 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343307) has the molecular formula C17H13FN6S and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343307
Molecular FormulaC17H13FN6S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1SCc1ccccc1F)c1nn[nH]n1
InChIInChI=1S/C17H13FN6S/c18-14-6-2-1-5-12(14)11-25-16-8-4-3-7-15(16)20-10-13(9-19)17-21-23-24-22-17/h1-8,10,20H,11H2,(H,21,22,23,24)
InChIKeyBMCJYJVZMOAJDZ-UHFFFAOYSA-N
XLogP3.61
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
3-[2-(2,2-difluoroethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343455
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[2-(pyrrolidin-1-ylmethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342822
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-[3-(difluoromethoxy)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346269
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343307) is 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccccc1SCc1ccccc1F)c1nn[nH]n1.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is BMCJYJVZMOAJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S/c18-14-6-2-1-5-12(14)11-25-16-8-4-3-7-15(16)20-10-13(9-19)17-21-23-24-22-17/h1-8,10,20H,11H2,(H,21,22,23,24).
What are the key properties of 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 352.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methylsulfanyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).