(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile

C16H9ClN6O2S — CID 8587854

IUPAC(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(/Sc1nnnn1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9ClN6O2S/c17-12-4-6-13(7-5-12)22-16(19-20-21-22)26-15(8-9-18)11-2-1-3-14(10-11)23(24)25/h1-8,10H/b15-8+
InChIKeyOWUWFKQLPVMFQG-OVCLIPMQSA-N
MW384.81 g/mol
LogP3.88
Rot. Bonds5

About (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 8587854) has the molecular formula C16H9ClN6O2S and a molecular weight of 384.81 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID8587854
Molecular FormulaC16H9ClN6O2S
Molecular Weight384.81 g/mol
Exact Mass384.02
IUPAC Name(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(/Sc1nnnn1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9ClN6O2S/c17-12-4-6-13(7-5-12)22-16(19-20-21-22)26-15(8-9-18)11-2-1-3-14(10-11)23(24)25/h1-8,10H/b15-8+
InChIKeyOWUWFKQLPVMFQG-OVCLIPMQSA-N
XLogP3.88
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 53.88
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

(Z)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 8977031
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4779847
1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2883326
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(3-nitrophenyl)ethanone
CID 112802457
(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 98545238
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 20737265
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile (CID 8587854) is (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C=C(/Sc1nnnn1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is OWUWFKQLPVMFQG-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H9ClN6O2S/c17-12-4-6-13(7-5-12)22-16(19-20-21-22)26-15(8-9-18)11-2-1-3-14(10-11)23(24)25/h1-8,10H/b15-8+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 384.81 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 8587854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).