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

C24H21N5OS2 — CID 3473863

IUPAC2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C24H21N5OS2/c1-16-20(22(30)26-18-11-6-3-7-12-18)21(19-13-8-14-31-19)29-23(25-16)27-24(28-29)32-15-17-9-4-2-5-10-17/h2-14,21H,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyKZWOASSUTVABAT-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.56
Rot. Bonds6

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

2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3473863) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3473863
Molecular FormulaC24H21N5OS2
Molecular Weight459.60 g/mol
Exact Mass459.12
IUPAC Name2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C24H21N5OS2/c1-16-20(22(30)26-18-11-6-3-7-12-18)21(19-13-8-14-31-19)29-23(25-16)27-24(28-29)32-15-17-9-4-2-5-10-17/h2-14,21H,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyKZWOASSUTVABAT-UHFFFAOYSA-N
XLogP5.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416481
N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
5-methyl-N-phenyl-7-(2-thienyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792501
5-methyl-7-(3-methyl-2-thienyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792593
2-{[(2-Methylphenyl)methyl]sulfanyl}-9-(thiophen-2-YL)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 3238670
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321
N-(2,4-Dimethylphenyl)-5-methyl-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410490
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
5-Methyl-7-(4-methylphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419093

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-N-phenyl-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-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3473863) is 2-benzylsulfanyl-5-methyl-N-phenyl-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-N-phenyl-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-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KZWOASSUTVABAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS2/c1-16-20(22(30)26-18-11-6-3-7-12-18)21(19-13-8-14-31-19)29-23(25-16)27-24(28-29)32-15-17-9-4-2-5-10-17/h2-14,21H,15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 459.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methyl-N-phenyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3473863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).