3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide

C20H20N8OS — CID 28694900

IUPAC3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccccn1
InChIInChI=1S/C20H20N8OS/c1-2-12-27-18(14-28-16-8-4-3-7-15(16)23-26-28)24-25-20(27)30-13-10-19(29)22-17-9-5-6-11-21-17/h2-9,11H,1,10,12-14H2,(H,21,22,29)
InChIKeySJHBROMQNOGITB-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.77
Rot. Bonds9

About 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide

3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide (PubChem CID 28694900) has the molecular formula C20H20N8OS and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
PubChem CID28694900
Molecular FormulaC20H20N8OS
Molecular Weight420.50 g/mol
Exact Mass420.15
IUPAC Name3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccccn1
InChIInChI=1S/C20H20N8OS/c1-2-12-27-18(14-28-16-8-4-3-7-15(16)23-26-28)24-25-20(27)30-13-10-19(29)22-17-9-5-6-11-21-17/h2-9,11H,1,10,12-14H2,(H,21,22,29)
InChIKeySJHBROMQNOGITB-UHFFFAOYSA-N
XLogP2.77
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 990349
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5434289
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
CID 1028296
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136670430
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 6313359
methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3249828
N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136630
3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136642
3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136882
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pyridin-2-ylpropanamide
CID 110675581
2-[3-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4752433

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide (CID 28694900) is 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide is C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccccn1.
What is the InChIKey of 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide?
The InChIKey is SJHBROMQNOGITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8OS/c1-2-12-27-18(14-28-16-8-4-3-7-15(16)23-26-28)24-25-20(27)30-13-10-19(29)22-17-9-5-6-11-21-17/h2-9,11H,1,10,12-14H2,(H,21,22,29).
What are the key properties of 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide?
3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide has a molecular weight of 420.50 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 28694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).