3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C16H11N5OS3 — CID 7994494

IUPAC3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C16H11N5OS3/c22-14-12-8-4-5-9-13(12)17-19-20(14)10-24-15-18-21(16(23)25-15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeySRKDDYYJNBFZML-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.52
Rot. Bonds4

About 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 7994494) has the molecular formula C16H11N5OS3 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID7994494
Molecular FormulaC16H11N5OS3
Molecular Weight385.50 g/mol
Exact Mass385.01
IUPAC Name3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C16H11N5OS3/c22-14-12-8-4-5-9-13(12)17-19-20(14)10-24-15-18-21(16(23)25-15)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeySRKDDYYJNBFZML-UHFFFAOYSA-N
XLogP3.52
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
3-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2089374
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
3-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4797724
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
5-(1,3-dioxolan-2-ylmethylsulfanyl)-3-phenyl-1,3,4-thiadiazole-2-thione
CID 56794394
1-(1-methyl-2-phenylindol-3-yl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2446719
3-phenyl-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 78812891

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 7994494) is 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SRKDDYYJNBFZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS3/c22-14-12-8-4-5-9-13(12)17-19-20(14)10-24-15-18-21(16(23)25-15)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 385.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7994494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).