2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

C14H14ClN7OS — CID 4911667

IUPAC2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)n[nH]1
InChIInChI=1S/C14H14ClN7OS/c1-8-5-11(19-18-8)13-20-21-14(22(13)16)24-7-12(23)17-10-4-2-3-9(15)6-10/h2-6H,7,16H2,1H3,(H,17,23)(H,18,19)
InChIKeySZTRRQVFDFFXJL-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.07
Rot. Bonds5

About 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 4911667) has the molecular formula C14H14ClN7OS and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID4911667
Molecular FormulaC14H14ClN7OS
Molecular Weight363.83 g/mol
Exact Mass363.07
IUPAC Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)n[nH]1
InChIInChI=1S/C14H14ClN7OS/c1-8-5-11(19-18-8)13-20-21-14(22(13)16)24-7-12(23)17-10-4-2-3-9(15)6-10/h2-6H,7,16H2,1H3,(H,17,23)(H,18,19)
InChIKeySZTRRQVFDFFXJL-UHFFFAOYSA-N
XLogP2.07
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 4911667) is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2N)n[nH]1.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is SZTRRQVFDFFXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7OS/c1-8-5-11(19-18-8)13-20-21-14(22(13)16)24-7-12(23)17-10-4-2-3-9(15)6-10/h2-6H,7,16H2,1H3,(H,17,23)(H,18,19).
What are the key properties of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 363.83 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 4911667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).