(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile

C18H14N6O2S — CID 8977031

IUPAC(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-n2nnnc2S/C(=C\C#N)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H14N6O2S/c1-12-6-7-15(10-13(12)2)23-18(20-21-22-23)27-17(8-9-19)14-4-3-5-16(11-14)24(25)26/h3-8,10-11H,1-2H3/b17-8-
InChIKeySSMNLKLFTRPEOY-IUXPMGMMSA-N
MW378.42 g/mol
LogP3.84
Rot. Bonds5

About (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile

(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 8977031) has the molecular formula C18H14N6O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID8977031
Molecular FormulaC18H14N6O2S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc(-n2nnnc2S/C(=C\C#N)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H14N6O2S/c1-12-6-7-15(10-13(12)2)23-18(20-21-22-23)27-17(8-9-19)14-4-3-5-16(11-14)24(25)26/h3-8,10-11H,1-2H3/b17-8-
InChIKeySSMNLKLFTRPEOY-IUXPMGMMSA-N
XLogP3.84
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 8587854
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
CID 112802457
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile (CID 8977031) is (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile is Cc1ccc(-n2nnnc2S/C(=C\C#N)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is SSMNLKLFTRPEOY-IUXPMGMMSA-N. The full InChI is InChI=1S/C18H14N6O2S/c1-12-6-7-15(10-13(12)2)23-18(20-21-22-23)27-17(8-9-19)14-4-3-5-16(11-14)24(25)26/h3-8,10-11H,1-2H3/b17-8-.
What are the key properties of (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 378.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 8977031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).