N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H18N6O2S — CID 112786995

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H18N6O2S/c1-10-15(11(2)20-19-10)18-14(23)8-25-16-21-17-9-22(16)12-4-6-13(24-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,23)(H,19,20)
InChIKeyRFTCBPHYKQLNFK-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.35
Rot. Bonds6

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112786995) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID112786995
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)Nc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H18N6O2S/c1-10-15(11(2)20-19-10)18-14(23)8-25-16-21-17-9-22(16)12-4-6-13(24-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,23)(H,19,20)
InChIKeyRFTCBPHYKQLNFK-UHFFFAOYSA-N
XLogP2.35
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 55327177
N-(4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631180
N-(2,3-dimethyl-6-nitrophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16959186
N-(2,5-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164584
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46537709
N-(4-cyanophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631173
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 46583850
N-[4-(cyanomethoxy)phenyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55513626
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2093814
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112786995) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)Nc2c(C)n[nH]c2C)cc1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RFTCBPHYKQLNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-15(11(2)20-19-10)18-14(23)8-25-16-21-17-9-22(16)12-4-6-13(24-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,23)(H,19,20).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 358.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112786995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).