3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide

C24H21N7O2S — CID 17337681

IUPAC3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCSc2nnc(-n3nnc4ccccc43)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N7O2S/c1-33-19-11-7-8-17(16-19)25-22(32)14-15-34-24-28-27-23(30(24)18-9-3-2-4-10-18)31-21-13-6-5-12-20(21)26-29-31/h2-13,16H,14-15H2,1H3,(H,25,32)
InChIKeyCBTJYJDSFXAHTK-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.13
Rot. Bonds8

About 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide

3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide (PubChem CID 17337681) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
PubChem CID17337681
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCSc2nnc(-n3nnc4ccccc43)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N7O2S/c1-33-19-11-7-8-17(16-19)25-22(32)14-15-34-24-28-27-23(30(24)18-9-3-2-4-10-18)31-21-13-6-5-12-20(21)26-29-31/h2-13,16H,14-15H2,1H3,(H,25,32)
InChIKeyCBTJYJDSFXAHTK-UHFFFAOYSA-N
XLogP4.13
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17137114
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
CID 17337679
N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337700
N-(3-methoxyphenyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17337326
3-(benzotriazol-1-yl)-N-(3-methoxyphenyl)propanamide
CID 863088
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17337645
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
2-[[5-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2216470
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25247010
N-(3-methoxyphenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 2241315
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1469613

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide (CID 17337681) is 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)CCSc2nnc(-n3nnc4ccccc43)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
The InChIKey is CBTJYJDSFXAHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-33-19-11-7-8-17(16-19)25-22(32)14-15-34-24-28-27-23(30(24)18-9-3-2-4-10-18)31-21-13-6-5-12-20(21)26-29-31/h2-13,16H,14-15H2,1H3,(H,25,32).
What are the key properties of 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide?
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 471.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 17337681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).