3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C18H16N6OS — CID 137271851

IUPAC3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)[nH]1
InChIInChI=1S/C18H16N6OS/c25-18-20-13(23-24-18)8-19-16-14-12(10-4-2-1-3-5-10)9-26-17(14)22-15(21-16)11-6-7-11/h1-5,9,11H,6-8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyASMLQBQHVLTNTQ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.26
Rot. Bonds5

About 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137271851) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137271851
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)[nH]1
InChIInChI=1S/C18H16N6OS/c25-18-20-13(23-24-18)8-19-16-14-12(10-4-2-1-3-5-10)9-26-17(14)22-15(21-16)11-6-7-11/h1-5,9,11H,6-8H2,(H,19,21,22)(H2,20,23,24,25)
InChIKeyASMLQBQHVLTNTQ-UHFFFAOYSA-N
XLogP3.26
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-5-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 154740591
2-cyclopropyl-N-(1H-imidazol-5-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 71857694
5-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487606
2-cyclopropyl-N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 75450311
3-(anilinomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135656156
N-benzyl-2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2481763
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 75457555
2-[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 93214379
2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 9211978
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
2-(methoxymethyl)-5-phenyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133278697
[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
CID 166060928

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137271851) is 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CNc2nc(C3CC3)nc3scc(-c4ccccc4)c23)[nH]1.
What is the InChIKey of 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ASMLQBQHVLTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c25-18-20-13(23-24-18)8-19-16-14-12(10-4-2-1-3-5-10)9-26-17(14)22-15(21-16)11-6-7-11/h1-5,9,11H,6-8H2,(H,19,21,22)(H2,20,23,24,25).
What are the key properties of 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 364.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137271851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).