1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H14ClN5O3S — CID 2883326

IUPAC1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(c1ccc(Cl)cc1)C(Sc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClN5O3S/c22-16-10-6-14(7-11-16)19(28)20(15-8-12-18(13-9-15)27(29)30)31-21-23-24-25-26(21)17-4-2-1-3-5-17/h1-13,20H
InChIKeyZFWAJRFEZBMSAK-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.94
Rot. Bonds7

About 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2883326) has the molecular formula C21H14ClN5O3S and a molecular weight of 451.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2883326
Molecular FormulaC21H14ClN5O3S
Molecular Weight451.90 g/mol
Exact Mass451.05
IUPAC Name1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(c1ccc(Cl)cc1)C(Sc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14ClN5O3S/c22-16-10-6-14(7-11-16)19(28)20(15-8-12-18(13-9-15)27(29)30)31-21-23-24-25-26(21)17-4-2-1-3-5-17/h1-13,20H
InChIKeyZFWAJRFEZBMSAK-UHFFFAOYSA-N
XLogP4.94
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
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

(2S)-1,2-bis(4-methylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7865405
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
4-[5-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 157046604
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
N-[4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112780355
S-(1-phenyltetrazol-5-yl) N-[[2-[2-(4-chlorophenyl)sulfonylethoxy]-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
CID 20737265

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2883326) is 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(c1ccc(Cl)cc1)C(Sc1nnnn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is ZFWAJRFEZBMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S/c22-16-10-6-14(7-11-16)19(28)20(15-8-12-18(13-9-15)27(29)30)31-21-23-24-25-26(21)17-4-2-1-3-5-17/h1-13,20H.
What are the key properties of 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 451.90 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2883326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).