(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

C12H11N7O2 — CID 71829428

IUPAC(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ncn[nH]1)n1nnc2ccccc2c1=O
InChIInChI=1S/C12H11N7O2/c1-7(10(20)15-12-13-6-14-17-12)19-11(21)8-4-2-3-5-9(8)16-18-19/h2-7H,1H3,(H2,13,14,15,17,20)/t7-/m0/s1
InChIKeyBVEUQRCDIKXNNV-ZETCQYMHSA-N
MW285.27 g/mol
LogP0.11
Rot. Bonds3

About (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 71829428) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID71829428
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ncn[nH]1)n1nnc2ccccc2c1=O
InChIInChI=1S/C12H11N7O2/c1-7(10(20)15-12-13-6-14-17-12)19-11(21)8-4-2-3-5-9(8)16-18-19/h2-7H,1H3,(H2,13,14,15,17,20)/t7-/m0/s1
InChIKeyBVEUQRCDIKXNNV-ZETCQYMHSA-N
XLogP0.11
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
N-(3,4-dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4899863
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 7553409
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
(2R)-N-(1H-indol-6-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 95395002
(2S)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 52900061
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4905448
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71829481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 71829428) is (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is C[C@@H](C(=O)Nc1ncn[nH]1)n1nnc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is BVEUQRCDIKXNNV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11N7O2/c1-7(10(20)15-12-13-6-14-17-12)19-11(21)8-4-2-3-5-9(8)16-18-19/h2-7H,1H3,(H2,13,14,15,17,20)/t7-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 285.27 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 71829428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).