3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione

C17H12ClN5O2S — CID 4511636

IUPAC3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1C=CC=Nn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C17H12ClN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)
InChIKeyYXWZYLLXAKVHSG-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.72
Rot. Bonds5

About 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4511636) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4511636
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1C=CC=Nn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C17H12ClN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)
InChIKeyYXWZYLLXAKVHSG-UHFFFAOYSA-N
XLogP4.72
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6884024
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5182692
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
3-(4-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione (CID 4511636) is 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccccc1C=CC=Nn1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YXWZYLLXAKVHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26).
What are the key properties of 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 385.84 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).