2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

C20H19N7OS — CID 2455929

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N7OS/c1-13-7-9-14(10-8-13)16-11-17(27(26-16)15-5-3-2-4-6-15)22-18(28)12-29-20-23-19(21)24-25-20/h2-11H,12H2,1H3,(H,22,28)(H3,21,23,24,25)
InChIKeyXONGSSUPQAWLHA-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.28
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 2455929) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID2455929
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
SMILESCc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N7OS/c1-13-7-9-14(10-8-13)16-11-17(27(26-16)15-5-3-2-4-6-15)22-18(28)12-29-20-23-19(21)24-25-20/h2-11H,12H2,1H3,(H,22,28)(H3,21,23,24,25)
InChIKeyXONGSSUPQAWLHA-UHFFFAOYSA-N
XLogP3.28
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (CID 2455929) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is Cc1ccc(-c2cc(NC(=O)CSc3n[nH]c(N)n3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is XONGSSUPQAWLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-13-7-9-14(10-8-13)16-11-17(27(26-16)15-5-3-2-4-6-15)22-18(28)12-29-20-23-19(21)24-25-20/h2-11H,12H2,1H3,(H,22,28)(H3,21,23,24,25).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 405.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 2455929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).