N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C13H14ClN5OS — CID 9151502

IUPACN-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-3-6-19-13(16-17-18-19)21-8-12(20)15-10-5-4-9(2)11(14)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,20)
InChIKeyNSELALACWSEYKJ-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.55
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 9151502) has the molecular formula C13H14ClN5OS and a molecular weight of 323.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID9151502
Molecular FormulaC13H14ClN5OS
Molecular Weight323.81 g/mol
Exact Mass323.06
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H14ClN5OS/c1-3-6-19-13(16-17-18-19)21-8-12(20)15-10-5-4-9(2)11(14)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,20)
InChIKeyNSELALACWSEYKJ-UHFFFAOYSA-N
XLogP2.55
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 16648821
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996123
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
N-(2,4-dichlorophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150641
N-(3-chloro-4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2595811
N-(3-chloro-4-methylphenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8858057
2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 5111589
N-[4-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]phenyl]propanamide
CID 60564011
N-(3-chloro-4-methylphenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884750
N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366534
N-(4-acetamidophenyl)-2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7455421
3,4-dichloro-N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126366985

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 9151502) is N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is NSELALACWSEYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5OS/c1-3-6-19-13(16-17-18-19)21-8-12(20)15-10-5-4-9(2)11(14)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 323.81 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 9151502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).