N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H19N7OS — CID 1264934

IUPACN-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1
InChIInChI=1S/C17H19N7OS/c1-23(2)13-6-4-12(5-7-13)20-15(25)11-26-17-22-21-16(24(17)3)14-10-18-8-9-19-14/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyHPHGHQRYFKJISG-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.07
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1264934) has the molecular formula C17H19N7OS and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1264934
Molecular FormulaC17H19N7OS
Molecular Weight369.45 g/mol
Exact Mass369.14
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1
InChIInChI=1S/C17H19N7OS/c1-23(2)13-6-4-12(5-7-13)20-15(25)11-26-17-22-21-16(24(17)3)14-10-18-8-9-19-14/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyHPHGHQRYFKJISG-UHFFFAOYSA-N
XLogP2.07
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1264934) is N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HPHGHQRYFKJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7OS/c1-23(2)13-6-4-12(5-7-13)20-15(25)11-26-17-22-21-16(24(17)3)14-10-18-8-9-19-14/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 369.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1264934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).