4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide

C16H14ClN5OS — CID 4750120

IUPAC4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
SMILESO=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5OS/c17-13-8-6-12(7-9-13)15(23)18-10-11-24-16-19-20-21-22(16)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,23)
InChIKeyYHHKGOVIYZXKCN-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.84
Rot. Bonds6

About 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide

4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide (PubChem CID 4750120) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
PubChem CID4750120
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
SMILESO=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5OS/c17-13-8-6-12(7-9-13)15(23)18-10-11-24-16-19-20-21-22(16)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,23)
InChIKeyYHHKGOVIYZXKCN-UHFFFAOYSA-N
XLogP2.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide (CID 4750120) is 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide is O=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The InChIKey is YHHKGOVIYZXKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-13-8-6-12(7-9-13)15(23)18-10-11-24-16-19-20-21-22(16)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,18,23).
What are the key properties of 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide has a molecular weight of 359.84 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 4750120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).