N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

C14H13ClN6OS — CID 43955147

IUPACN-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCCn1nnc2c(SCC(=O)Nc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H13ClN6OS/c1-2-21-13-12(19-20-21)14(17-8-16-13)23-7-11(22)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,18,22)
InChIKeyHKZGLQYMNRDAPB-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.63
Rot. Bonds5

About N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide

N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (PubChem CID 43955147) has the molecular formula C14H13ClN6OS and a molecular weight of 348.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
PubChem CID43955147
Molecular FormulaC14H13ClN6OS
Molecular Weight348.82 g/mol
Exact Mass348.06
IUPAC NameN-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
SMILESCCn1nnc2c(SCC(=O)Nc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H13ClN6OS/c1-2-21-13-12(19-20-21)14(17-8-16-13)23-7-11(22)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,18,22)
InChIKeyHKZGLQYMNRDAPB-UHFFFAOYSA-N
XLogP2.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
N-(4-bromophenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027606
N-(4-butylphenyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41027597
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 42248781
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 42248779
N-(4-fluorophenyl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955079
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43955185
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 42248775
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43955094
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
CID 7160765

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide (CID 43955147) is N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is CCn1nnc2c(SCC(=O)Nc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
The InChIKey is HKZGLQYMNRDAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6OS/c1-2-21-13-12(19-20-21)14(17-8-16-13)23-7-11(22)18-10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,18,22).
What are the key properties of N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide?
N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide has a molecular weight of 348.82 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide is sourced from PubChem (CID 43955147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).