N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H18N6O2S — CID 650734

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C16H18N6O2S/c1-10-14(18-13(23)9-25-16-17-11(2)19-20-16)15(24)22(21(10)3)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,23)(H,17,19,20)
InChIKeyZNBCIGXSWCPNGP-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.64
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 650734) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID650734
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C16H18N6O2S/c1-10-14(18-13(23)9-25-16-17-11(2)19-20-16)15(24)22(21(10)3)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,23)(H,17,19,20)
InChIKeyZNBCIGXSWCPNGP-UHFFFAOYSA-N
XLogP1.64
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 650734) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZNBCIGXSWCPNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-14(18-13(23)9-25-16-17-11(2)19-20-16)15(24)22(21(10)3)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,18,23)(H,17,19,20).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 358.43 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 650734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).