[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea

C18H17N7O3S — CID 126201909

IUPAC[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N\NC(N)=O)nnc1-c1ccccc1
InChIInChI=1S/C18H17N7O3S/c1-2-24-16(12-6-4-3-5-7-12)21-23-18(24)29-15-9-8-14(25(27)28)10-13(15)11-20-22-17(19)26/h3-11H,2H2,1H3,(H3,19,22,26)/b20-11-
InChIKeyVCOMXVRKXYWUIG-JAIQZWGSSA-N
MW411.45 g/mol
LogP3.03
Rot. Bonds7

About [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea

[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea (PubChem CID 126201909) has the molecular formula C18H17N7O3S and a molecular weight of 411.45 g/mol. Its IUPAC name is [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
PubChem CID126201909
Molecular FormulaC18H17N7O3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
SMILESCCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N\NC(N)=O)nnc1-c1ccccc1
InChIInChI=1S/C18H17N7O3S/c1-2-24-16(12-6-4-3-5-7-12)21-23-18(24)29-15-9-8-14(25(27)28)10-13(15)11-20-22-17(19)26/h3-11H,2H2,1H3,(H3,19,22,26)/b20-11-
InChIKeyVCOMXVRKXYWUIG-JAIQZWGSSA-N
XLogP3.03
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
CID 126195753
4-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]methylideneamino]phenol
CID 126194817
(6S)-6-tert-butyl-2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126194015
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3833766
(E)-3-[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126196326
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8714507
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
CID 126117727
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135606313
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6110284

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea?
The IUPAC name of [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea (CID 126201909) is [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea.
What is the SMILES notation for [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea?
The canonical SMILES for [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea is CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N\NC(N)=O)nnc1-c1ccccc1.
What is the InChIKey of [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea?
The InChIKey is VCOMXVRKXYWUIG-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17N7O3S/c1-2-24-16(12-6-4-3-5-7-12)21-23-18(24)29-15-9-8-14(25(27)28)10-13(15)11-20-22-17(19)26/h3-11H,2H2,1H3,(H3,19,22,26)/b20-11-.
What are the key properties of [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea?
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea has a molecular weight of 411.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea is sourced from PubChem (CID 126201909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).