7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H13N7OS2 — CID 133293678

IUPAC7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCc3nc(-c4cccs4)n[nH]3)sc2n1
InChIInChI=1S/C14H13N7OS2/c1-2-8-6-11(22)21-14(16-8)24-13(20-21)15-7-10-17-12(19-18-10)9-4-3-5-23-9/h3-6H,2,7H2,1H3,(H,15,20)(H,17,18,19)
InChIKeyWXMOOHNGMISHDA-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.17
Rot. Bonds5

About 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133293678) has the molecular formula C14H13N7OS2 and a molecular weight of 359.44 g/mol. Its IUPAC name is 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133293678
Molecular FormulaC14H13N7OS2
Molecular Weight359.44 g/mol
Exact Mass359.06
IUPAC Name7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NCc3nc(-c4cccs4)n[nH]3)sc2n1
InChIInChI=1S/C14H13N7OS2/c1-2-8-6-11(22)21-14(16-8)24-13(20-21)15-7-10-17-12(19-18-10)9-4-3-5-23-9/h3-6H,2,7H2,1H3,(H,15,20)(H,17,18,19)
InChIKeyWXMOOHNGMISHDA-UHFFFAOYSA-N
XLogP2.17
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,4-diethyl-6-oxo-1H-pyridazin-5-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133367446
6-ethyl-2-pyridin-2-yl-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidin-4-amine
CID 133295366
4-(4-fluorophenyl)-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
CID 133372541
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
7-ethyl-2-(1,3-thiazol-4-ylmethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133278099
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 87013225
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133380359
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724
2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62733596
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]furan-3-carboxamide
CID 56784354
2-[2-(2,4-difluorophenyl)ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133302394

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133293678) is 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NCc3nc(-c4cccs4)n[nH]3)sc2n1.
What is the InChIKey of 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WXMOOHNGMISHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7OS2/c1-2-8-6-11(22)21-14(16-8)24-13(20-21)15-7-10-17-12(19-18-10)9-4-3-5-23-9/h3-6H,2,7H2,1H3,(H,15,20)(H,17,18,19).
What are the key properties of 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 359.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133293678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).