3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one

C13H13N5O2S — CID 46573150

IUPAC3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSc1nnnn1C1CC1
InChIInChI=1S/C13H13N5O2S/c19-13-17(10-3-1-2-4-11(10)20-13)7-8-21-12-14-15-16-18(12)9-5-6-9/h1-4,9H,5-8H2
InChIKeyBVFLMJIEUKTPBQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.71
Rot. Bonds5

About 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one

3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one (PubChem CID 46573150) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
PubChem CID46573150
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSc1nnnn1C1CC1
InChIInChI=1S/C13H13N5O2S/c19-13-17(10-3-1-2-4-11(10)20-13)7-8-21-12-14-15-16-18(12)9-5-6-9/h1-4,9H,5-8H2
InChIKeyBVFLMJIEUKTPBQ-UHFFFAOYSA-N
XLogP1.71
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33277715
1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35363829
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 166200848
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 41181268
5-[2-(benzenesulfonyl)ethylsulfanyl]-1-cyclopropyltetrazole
CID 26389020
2-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 128926789
3-[2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33295585
2-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropyl]isoindole-1,3-dione
CID 35192052
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 33287086
3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
CID 66114976
5-(3-bromo-2-phenylpropyl)sulfanyl-1-cyclopropyltetrazole
CID 65016228

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one (CID 46573150) is 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCSc1nnnn1C1CC1.
What is the InChIKey of 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
The InChIKey is BVFLMJIEUKTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c19-13-17(10-3-1-2-4-11(10)20-13)7-8-21-12-14-15-16-18(12)9-5-6-9/h1-4,9H,5-8H2.
What are the key properties of 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one?
3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one has a molecular weight of 303.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 46573150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).