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

C16H19N7O3S — CID 4904405

IUPAC2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1OC
InChIInChI=1S/C16H19N7O3S/c1-9-6-11(20-19-9)15-21-22-16(23(15)17)27-8-14(24)18-10-4-5-12(25-2)13(7-10)26-3/h4-7H,8,17H2,1-3H3,(H,18,24)(H,19,20)
InChIKeyLPFDNUWXWSVYJH-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.44
Rot. Bonds7

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

2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4904405) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID4904405
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1OC
InChIInChI=1S/C16H19N7O3S/c1-9-6-11(20-19-9)15-21-22-16(23(15)17)27-8-14(24)18-10-4-5-12(25-2)13(7-10)26-3/h4-7H,8,17H2,1-3H3,(H,18,24)(H,19,20)
InChIKeyLPFDNUWXWSVYJH-UHFFFAOYSA-N
XLogP1.44
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 4904405) is 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cc(C)[nH]n3)n2N)cc1OC.
What is the InChIKey of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is LPFDNUWXWSVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-9-6-11(20-19-9)15-21-22-16(23(15)17)27-8-14(24)18-10-4-5-12(25-2)13(7-10)26-3/h4-7H,8,17H2,1-3H3,(H,18,24)(H,19,20).
What are the key properties of 2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 389.44 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4904405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).