2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide

C12H13N5O2S — CID 660361

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
SMILESCn1nnnc1SCC(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C12H13N5O2S/c1-17-12(14-15-16-17)20-8-11(19)13-7-10(18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,19)
InChIKeyCPCXQOHPVRVBDC-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.30
Rot. Bonds6

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide (PubChem CID 660361) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
PubChem CID660361
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide
SMILESCn1nnnc1SCC(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C12H13N5O2S/c1-17-12(14-15-16-17)20-8-11(19)13-7-10(18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,19)
InChIKeyCPCXQOHPVRVBDC-UHFFFAOYSA-N
XLogP0.30
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide (CID 660361) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide is Cn1nnnc1SCC(=O)NCC(=O)c1ccccc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide?
The InChIKey is CPCXQOHPVRVBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-17-12(14-15-16-17)20-8-11(19)13-7-10(18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,19).
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide has a molecular weight of 291.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-phenacylacetamide is sourced from PubChem (CID 660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).