2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H17N5OS2 — CID 2948016

IUPAC2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C18H17N5OS2/c1-11-14(16(19)24)15(13-8-5-9-25-13)23-17(20-11)21-18(22-23)26-10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H2,19,24)(H,20,21,22)
InChIKeySGXXHDBGFJZNKY-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.41
Rot. Bonds5

About 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2948016) has the molecular formula C18H17N5OS2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2948016
Molecular FormulaC18H17N5OS2
Molecular Weight383.50 g/mol
Exact Mass383.09
IUPAC Name2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C18H17N5OS2/c1-11-14(16(19)24)15(13-8-5-9-25-13)23-17(20-11)21-18(22-23)26-10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H2,19,24)(H,20,21,22)
InChIKeySGXXHDBGFJZNKY-UHFFFAOYSA-N
XLogP3.41
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2948016) is 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SGXXHDBGFJZNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-11-14(16(19)24)15(13-8-5-9-25-13)23-17(20-11)21-18(22-23)26-10-12-6-3-2-4-7-12/h2-9,15H,10H2,1H3,(H2,19,24)(H,20,21,22).
What are the key properties of 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2948016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).