(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide

C16H16N6O2S — CID 7163391

IUPAC(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide
SMILESCC(=O)[C@H](Sc1ncnc2c1nnn2-c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C16H16N6O2S/c1-10(23)13(16(24)21(2)3)25-15-12-14(17-9-18-15)22(20-19-12)11-7-5-4-6-8-11/h4-9,13H,1-3H3/t13-/m0/s1
InChIKeyHHHNCSRXLPXVBP-ZDUSSCGKSA-N
MW356.41 g/mol
LogP1.35
Rot. Bonds5

About (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide

(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide (PubChem CID 7163391) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide
PubChem CID7163391
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide
SMILESCC(=O)[C@H](Sc1ncnc2c1nnn2-c1ccccc1)C(=O)N(C)C
InChIInChI=1S/C16H16N6O2S/c1-10(23)13(16(24)21(2)3)25-15-12-14(17-9-18-15)22(20-19-12)11-7-5-4-6-8-11/h4-9,13H,1-3H3/t13-/m0/s1
InChIKeyHHHNCSRXLPXVBP-ZDUSSCGKSA-N
XLogP1.35
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 7111909
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163422
N-(2-phenylethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163346
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7118966
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 18554461

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide?
The IUPAC name of (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide (CID 7163391) is (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide.
What is the SMILES notation for (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide?
The canonical SMILES for (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide is CC(=O)[C@H](Sc1ncnc2c1nnn2-c1ccccc1)C(=O)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide?
The InChIKey is HHHNCSRXLPXVBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-10(23)13(16(24)21(2)3)25-15-12-14(17-9-18-15)22(20-19-12)11-7-5-4-6-8-11/h4-9,13H,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide?
(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide has a molecular weight of 356.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide is sourced from PubChem (CID 7163391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).