1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one

C17H14N8OS2 — CID 57080774

IUPAC1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1
InChIInChI=1S/C17H14N8OS2/c26-15(11-27-16-18-22-24(20-16)13-7-3-1-4-8-13)12-28-17-19-23-25(21-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyVVQPWICIVJEXJY-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.09
Rot. Bonds8

About 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one

1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one (PubChem CID 57080774) has the molecular formula C17H14N8OS2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one
PubChem CID57080774
Molecular FormulaC17H14N8OS2
Molecular Weight410.49 g/mol
Exact Mass410.07
IUPAC Name1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1
InChIInChI=1S/C17H14N8OS2/c26-15(11-27-16-18-22-24(20-16)13-7-3-1-4-8-13)12-28-17-19-23-25(21-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyVVQPWICIVJEXJY-UHFFFAOYSA-N
XLogP2.09
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

N-tert-butyl-2-(2-phenyltetrazol-5-yl)sulfanylacetamide
CID 576255
5-octylsulfanyl-2-phenyltetrazole
CID 169445007
1-[2,4,6-trimethyl-3-[(2-phenyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone
CID 1269500
N-methyl-2-phenyltetrazole-5-carboxamide
CID 71791263
N-[(2-phenyltetrazol-5-yl)methyl]hydroxylamine
CID 84771781
5-(2,2-dimethylpropyl)-2-phenyltetrazole
CID 69033317
2-phenyl-N-propyltetrazole-5-carboxamide
CID 71791264
(2-chlorophenyl)-(2-phenyltetrazol-5-yl)methanone
CID 146167334
5-[(2E)-5-methylhexa-2,4-dien-2-yl]-2-phenyltetrazole
CID 142018776
N-(4-methylphenyl)-2-phenyltetrazole-5-carboxamide
CID 71791280
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
5-[[(1R,3R,4R,6R)-4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-2-phenyltetrazole
CID 7538243

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one?
The IUPAC name of 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one (CID 57080774) is 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one is O=C(CSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1.
What is the InChIKey of 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one?
The InChIKey is VVQPWICIVJEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8OS2/c26-15(11-27-16-18-22-24(20-16)13-7-3-1-4-8-13)12-28-17-19-23-25(21-17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one?
1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one has a molecular weight of 410.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 57080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).