(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one

C12H12N4O2S — CID 6927307

IUPAC(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
SMILESCC(=O)/C(Sc1nnnn1-c1ccccc1)=C(/C)O
InChIInChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,17H,1-2H3/b11-8+
InChIKeyXJRPFQWATWZONR-DHZHZOJOSA-N
MW276.32 g/mol
LogP2.13
Rot. Bonds4

About (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one

(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one (PubChem CID 6927307) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
PubChem CID6927307
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one
SMILESCC(=O)/C(Sc1nnnn1-c1ccccc1)=C(/C)O
InChIInChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,17H,1-2H3/b11-8+
InChIKeyXJRPFQWATWZONR-DHZHZOJOSA-N
XLogP2.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 159162962
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CID 3359421
S-(1-phenyltetrazol-5-yl) piperidine-1-carbothioate
CID 22964966
(1-phenyltetrazol-5-yl)sulfanylcarbamic acid
CID 19435783
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
2,2-difluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 81218371
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
(1-phenyltetrazol-5-yl) (1Z)-N-(2,4-dichloroanilino)-2-oxopropanimidothioate
CID 6506626
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
1-(4-methylphenyl)-5-(1-phenyltetrazol-5-yl)sulfanyltetrazole
CID 9110390

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one (CID 6927307) is (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one is CC(=O)/C(Sc1nnnn1-c1ccccc1)=C(/C)O.
What is the InChIKey of (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one?
The InChIKey is XJRPFQWATWZONR-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-8(17)11(9(2)18)19-12-13-14-15-16(12)10-6-4-3-5-7-10/h3-7,17H,1-2H3/b11-8+.
What are the key properties of (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one?
(E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one has a molecular weight of 276.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylpent-3-en-2-one is sourced from PubChem (CID 6927307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).