N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H22N6OS — CID 666847

IUPACN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1
InChIInChI=1S/C19H22N6OS/c1-4-24(5-2)17(26)13-27-19-23-22-18(16-12-20-10-11-21-16)25(19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyQRLASTWFCKZGGA-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.99
Rot. Bonds7

About N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666847) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666847
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC NameN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1
InChIInChI=1S/C19H22N6OS/c1-4-24(5-2)17(26)13-27-19-23-22-18(16-12-20-10-11-21-16)25(19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyQRLASTWFCKZGGA-UHFFFAOYSA-N
XLogP2.99
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666847) is N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1-c1ccc(C)cc1.
What is the InChIKey of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QRLASTWFCKZGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-4-24(5-2)17(26)13-27-19-23-22-18(16-12-20-10-11-21-16)25(19)15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).