N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide

C20H13ClN6OS — CID 5275101

IUPACN-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C20H13ClN6OS/c21-16-10-13(11-22)8-9-17(16)23-19(28)12-29-20-24-25-26-27(20)18-7-3-5-14-4-1-2-6-15(14)18/h1-10H,12H2,(H,23,28)
InChIKeyACKDXOXQNTYLJX-UHFFFAOYSA-N
MW420.89 g/mol
LogP4.07
Rot. Bonds5

About N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide

N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 5275101) has the molecular formula C20H13ClN6OS and a molecular weight of 420.89 g/mol. Its IUPAC name is N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
PubChem CID5275101
Molecular FormulaC20H13ClN6OS
Molecular Weight420.89 g/mol
Exact Mass420.06
IUPAC NameN-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C20H13ClN6OS/c21-16-10-13(11-22)8-9-17(16)23-19(28)12-29-20-24-25-26-27(20)18-7-3-5-14-4-1-2-6-15(14)18/h1-10H,12H2,(H,23,28)
InChIKeyACKDXOXQNTYLJX-UHFFFAOYSA-N
XLogP4.07
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide (CID 5275101) is N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide is N#Cc1ccc(NC(=O)CSc2nnnn2-c2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is ACKDXOXQNTYLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6OS/c21-16-10-13(11-22)8-9-17(16)23-19(28)12-29-20-24-25-26-27(20)18-7-3-5-14-4-1-2-6-15(14)18/h1-10H,12H2,(H,23,28).
What are the key properties of N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide?
N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 420.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-cyanophenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 5275101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).