3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C17H17ClN6O3 — CID 135624135

IUPAC3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25)/t11-/m0/s1
InChIKeyVILZAACEVTVIMZ-NSHDSACASA-N
MW388.82 g/mol
LogP1.13
Rot. Bonds5

About 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135624135) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135624135
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1
InChIInChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25)/t11-/m0/s1
InChIKeyVILZAACEVTVIMZ-NSHDSACASA-N
XLogP1.13
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135624131
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 18160340
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 42868248
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
4-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105538
2-[3-[(2-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3241894
2-(2-chloroanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300970
5-[(2-chlorophenyl)methylamino]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228749
3-[(2-chlorophenyl)methyl]-5-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135875388
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
2-[(2-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19506994

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135624135) is 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is O=C(NC[C@@H]1CCCO1)c1nc2c(nnn2Cc2ccccc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is VILZAACEVTVIMZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN6O3/c18-12-6-2-1-4-10(12)9-24-15-13(22-23-24)16(25)21-14(20-15)17(26)19-8-11-5-3-7-27-11/h1-2,4,6,11H,3,5,7-9H2,(H,19,26)(H,20,21,25)/t11-/m0/s1.
What are the key properties of 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135624135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).