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

C18H17N5OS — CID 666727

IUPACN-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cccs2)n2ncnc2N1
InChIInChI=1S/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyYKHYIUKAEVWOSY-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.94
Rot. Bonds4

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

N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 666727) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID666727
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)NCc2ccccc2)C(c2cccs2)n2ncnc2N1
InChIInChI=1S/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22)
InChIKeyYKHYIUKAEVWOSY-UHFFFAOYSA-N
XLogP2.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792773
6,6-dimethyl-9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4320325
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
9-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2792486
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
9-phenyl-6-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2983142
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
6,6-dimethyl-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 4097552
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 663398
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 666727) is N-benzyl-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 N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)n2ncnc2N1.
What is the InChIKey of N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YKHYIUKAEVWOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12-15(17(24)19-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)23-18(22-12)20-11-21-23/h2-9,11,16H,10H2,1H3,(H,19,24)(H,20,21,22).
What are the key properties of N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 666727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).