2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide

C16H17N7O2S — CID 29029168

IUPAC2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(NC(=O)Cn2cc(-c3ccc(SCC(N)=O)cc3)cn2)n1
InChIInChI=1S/C16H17N7O2S/c1-22-18-7-15(21-22)20-16(25)9-23-8-12(6-19-23)11-2-4-13(5-3-11)26-10-14(17)24/h2-8H,9-10H2,1H3,(H2,17,24)(H,20,21,25)
InChIKeyFJDQLDFHWKGNIP-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.89
Rot. Bonds7

About 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide

2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide (PubChem CID 29029168) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide
PubChem CID29029168
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide
SMILESCn1ncc(NC(=O)Cn2cc(-c3ccc(SCC(N)=O)cc3)cn2)n1
InChIInChI=1S/C16H17N7O2S/c1-22-18-7-15(21-22)20-16(25)9-23-8-12(6-19-23)11-2-4-13(5-3-11)26-10-14(17)24/h2-8H,9-10H2,1H3,(H2,17,24)(H,20,21,25)
InChIKeyFJDQLDFHWKGNIP-UHFFFAOYSA-N
XLogP0.89
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide?
The IUPAC name of 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide (CID 29029168) is 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide is Cn1ncc(NC(=O)Cn2cc(-c3ccc(SCC(N)=O)cc3)cn2)n1.
What is the InChIKey of 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide?
The InChIKey is FJDQLDFHWKGNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-22-18-7-15(21-22)20-16(25)9-23-8-12(6-19-23)11-2-4-13(5-3-11)26-10-14(17)24/h2-8H,9-10H2,1H3,(H2,17,24)(H,20,21,25).
What are the key properties of 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide?
2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide has a molecular weight of 371.43 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-amino-2-oxoethyl)sulfanylphenyl]pyrazol-1-yl]-N-(2-methyltriazol-4-yl)acetamide is sourced from PubChem (CID 29029168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).