N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C21H22N8O2S — CID 1165998

IUPACN-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C21H22N8O2S/c1-3-19(30)22-14-8-10-15(11-9-14)23-20(31)13-32-21-26-25-18(28(21)2)12-29-17-7-5-4-6-16(17)24-27-29/h4-11H,3,12-13H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyJYGIJHXRAJFCJS-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.69
Rot. Bonds8

About N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 1165998) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID1165998
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C21H22N8O2S/c1-3-19(30)22-14-8-10-15(11-9-14)23-20(31)13-32-21-26-25-18(28(21)2)12-29-17-7-5-4-6-16(17)24-27-29/h4-11H,3,12-13H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyJYGIJHXRAJFCJS-UHFFFAOYSA-N
XLogP2.69
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 653908
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 1165986
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23800677
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1165927
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1165947
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
N-(4-chlorophenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468421
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837
N-(4-acetylphenyl)-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308763
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 1165998) is N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1.
What is the InChIKey of N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is JYGIJHXRAJFCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-3-19(30)22-14-8-10-15(11-9-14)23-20(31)13-32-21-26-25-18(28(21)2)12-29-17-7-5-4-6-16(17)24-27-29/h4-11H,3,12-13H2,1-2H3,(H,22,30)(H,23,31).
What are the key properties of N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 450.53 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 1165998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).