N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

C21H23N7O2S — CID 71828310

IUPACN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nnc2ccccn12
InChIInChI=1S/C21H23N7O2S/c1-31-14-11-17(20-25-24-18-9-4-5-12-27(18)20)22-19(29)10-6-13-28-21(30)15-7-2-3-8-16(15)23-26-28/h2-5,7-9,12,17H,6,10-11,13-14H2,1H3,(H,22,29)/t17-/m0/s1
InChIKeyUCNFAIRCCLKVRQ-KRWDZBQOSA-N
MW437.53 g/mol
LogP2.22
Rot. Bonds9

About N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (PubChem CID 71828310) has the molecular formula C21H23N7O2S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
PubChem CID71828310
Molecular FormulaC21H23N7O2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC NameN-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nnc2ccccn12
InChIInChI=1S/C21H23N7O2S/c1-31-14-11-17(20-25-24-18-9-4-5-12-27(18)20)22-19(29)10-6-13-28-21(30)15-7-2-3-8-16(15)23-26-28/h2-5,7-9,12,17H,6,10-11,13-14H2,1H3,(H,22,29)/t17-/m0/s1
InChIKeyUCNFAIRCCLKVRQ-KRWDZBQOSA-N
XLogP2.22
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide 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

4-(methylamino)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 119837156
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 91822050
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125432049
4-(1-methylindol-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 86207201
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91638736
3-(3-cyclopropyl-4-oxoquinazolin-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 55444681
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-thiophen-2-ylbutanamide
CID 51279614
3-(3-acetylindol-1-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 171145150
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 91641087
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
2-(1,3-dioxoisoindol-2-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 42650767

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The IUPAC name of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide (CID 71828310) is N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide.
What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is CSCC[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nnc2ccccn12.
What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
The InChIKey is UCNFAIRCCLKVRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N7O2S/c1-31-14-11-17(20-25-24-18-9-4-5-12-27(18)20)22-19(29)10-6-13-28-21(30)15-7-2-3-8-16(15)23-26-28/h2-5,7-9,12,17H,6,10-11,13-14H2,1H3,(H,22,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide?
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide has a molecular weight of 437.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide is sourced from PubChem (CID 71828310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).