(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide

C14H14N6O2S — CID 9274086

IUPAC(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n(N)c1=O
InChIInChI=1S/C14H14N6O2S/c1-8-13(22)20(16)14(19-18-8)23-9(2)12(21)17-11-5-3-4-10(6-11)7-15/h3-6,9H,16H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeySLZXQLQSEOZOKK-VIFPVBQESA-N
MW330.37 g/mol
LogP0.65
Rot. Bonds4

About (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide

(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 9274086) has the molecular formula C14H14N6O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID9274086
Molecular FormulaC14H14N6O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n(N)c1=O
InChIInChI=1S/C14H14N6O2S/c1-8-13(22)20(16)14(19-18-8)23-9(2)12(21)17-11-5-3-4-10(6-11)7-15/h3-6,9H,16H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeySLZXQLQSEOZOKK-VIFPVBQESA-N
XLogP0.65
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7845394
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 78456043
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
N-(3-cyanophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51184709
N-(3-cyanophenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 46648435
ethyl 2-[5-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387531
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 7845231
(2S)-N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529318
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7814206
(2R)-N-(3-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528409
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 8964103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide (CID 9274086) is (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide is Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n(N)c1=O.
What is the InChIKey of (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is SLZXQLQSEOZOKK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N6O2S/c1-8-13(22)20(16)14(19-18-8)23-9(2)12(21)17-11-5-3-4-10(6-11)7-15/h3-6,9H,16H2,1-2H3,(H,17,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide?
(2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 330.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 9274086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).