3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C18H15N5O3S — CID 6884024

IUPAC3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O3S/c1-26-15-10-8-14(9-11-15)17-20-21-18(27)22(17)19-12-4-6-13-5-2-3-7-16(13)23(24)25/h2-12H,1H3,(H,21,27)/b6-4-,19-12+
InChIKeyYJCNOHIAVMWDAO-WZPIMRLYSA-N
MW381.42 g/mol
LogP4.07
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6884024) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6884024
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15N5O3S/c1-26-15-10-8-14(9-11-15)17-20-21-18(27)22(17)19-12-4-6-13-5-2-3-7-16(13)23(24)25/h2-12H,1H3,(H,21,27)/b6-4-,19-12+
InChIKeyYJCNOHIAVMWDAO-WZPIMRLYSA-N
XLogP4.07
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
3-(2-chlorophenyl)-4-[3-(2-nitrophenyl)prop-2-enylideneamino]-1H-1,2,4-triazole-5-thione
CID 4511636
3-(4-chlorophenyl)-4-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 5350905
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6885667
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3739189
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6886346
4-[[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 12004480
4-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405418
4-(butylideneamino)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4231087
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6884024) is 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is YJCNOHIAVMWDAO-WZPIMRLYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-26-15-10-8-14(9-11-15)17-20-21-18(27)22(17)19-12-4-6-13-5-2-3-7-16(13)23(24)25/h2-12H,1H3,(H,21,27)/b6-4-,19-12+.
What are the key properties of 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[(E)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6884024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).