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

C21H19N9O3S — CID 6313359

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N9O3S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)34-14-20(31)25-22-12-15-6-5-7-16(11-15)30(32)33/h2-9,11-12H,1,10,13-14H2,(H,25,31)/b22-12-
InChIKeyZTIVLZDNFSNOLA-UUYOSTAYSA-N
MW477.51 g/mol
LogP2.41
Rot. Bonds10

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

2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6313359) has the molecular formula C21H19N9O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6313359
Molecular FormulaC21H19N9O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
SMILESC=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N9O3S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)34-14-20(31)25-22-12-15-6-5-7-16(11-15)30(32)33/h2-9,11-12H,1,10,13-14H2,(H,25,31)/b22-12-
InChIKeyZTIVLZDNFSNOLA-UUYOSTAYSA-N
XLogP2.41
TPSA146.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(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
3-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 28694900
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 990349
2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6878556
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-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3565690
N-(2-methyl-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16958647
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-(2-cyano-4-nitrophenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251211
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 11133131

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-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide (CID 6313359) is 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ZTIVLZDNFSNOLA-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H19N9O3S/c1-2-10-28-19(13-29-18-9-4-3-8-17(18)23-27-29)24-26-21(28)34-14-20(31)25-22-12-15-6-5-7-16(11-15)30(32)33/h2-9,11-12H,1,10,13-14H2,(H,25,31)/b22-12-.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 477.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6313359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).