2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide

C19H18N8O2S — CID 1028296

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1ccco1
InChIInChI=1S/C19H18N8O2S/c1-2-9-26-17(12-27-16-8-4-3-7-15(16)21-25-27)22-24-19(26)30-13-18(28)23-20-11-14-6-5-10-29-14/h2-8,10-11H,1,9,12-13H2,(H,23,28)
InChIKeyMPZJDBPCWVNSKW-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.09
Rot. Bonds9

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

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide (PubChem CID 1028296) has the molecular formula C19H18N8O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
PubChem CID1028296
Molecular FormulaC19H18N8O2S
Molecular Weight422.47 g/mol
Exact Mass422.13
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1ccco1
InChIInChI=1S/C19H18N8O2S/c1-2-9-26-17(12-27-16-8-4-3-7-15(16)21-25-27)22-24-19(26)30-13-18(28)23-20-11-14-6-5-10-29-14/h2-8,10-11H,1,9,12-13H2,(H,23,28)
InChIKeyMPZJDBPCWVNSKW-UHFFFAOYSA-N
XLogP2.09
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-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-[(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
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 990349
3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 28694900
N-[(E)-furan-2-ylmethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 5344429
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide
CID 69408526
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6865426
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
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6867126
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 687735
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 1165986

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide (CID 1028296) is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide is C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NN=Cc1ccco1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
The InChIKey is MPZJDBPCWVNSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2S/c1-2-9-26-17(12-27-16-8-4-3-7-15(16)21-25-27)22-24-19(26)30-13-18(28)23-20-11-14-6-5-10-29-14/h2-8,10-11H,1,9,12-13H2,(H,23,28).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide has a molecular weight of 422.47 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 1028296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).