2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H15ClN4O2S — CID 1241872

IUPAC2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(N)=O)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-24-14-4-2-3-11(9-14)16-20-21-17(25-10-15(19)23)22(16)13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H2,19,23)
InChIKeyBRIIFJPESKZZRO-UHFFFAOYSA-N
MW374.85 g/mol
LogP3.17
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1241872) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1241872
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(N)=O)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-24-14-4-2-3-11(9-14)16-20-21-17(25-10-15(19)23)22(16)13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H2,19,23)
InChIKeyBRIIFJPESKZZRO-UHFFFAOYSA-N
XLogP3.17
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1241872) is 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(N)=O)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BRIIFJPESKZZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-24-14-4-2-3-11(9-14)16-20-21-17(25-10-15(19)23)22(16)13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H2,19,23).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 374.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1241872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).