4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

C18H16ClN5O3S — CID 6889713

IUPAC4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H16ClN5O3S/c1-11(2)27-15-5-3-4-12(9-15)17-21-22-18(28)23(17)20-10-13-8-14(24(25)26)6-7-16(13)19/h3-11H,1-2H3,(H,22,28)/b20-10+
InChIKeyYIWDHVXSFPSRHK-KEBDBYFISA-N
MW417.88 g/mol
LogP4.84
Rot. Bonds6

About 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6889713) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6889713
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H16ClN5O3S/c1-11(2)27-15-5-3-4-12(9-15)17-21-22-18(28)23(17)20-10-13-8-14(24(25)26)6-7-16(13)19/h3-11H,1-2H3,(H,22,28)/b20-10+
InChIKeyYIWDHVXSFPSRHK-KEBDBYFISA-N
XLogP4.84
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6889713) is 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YIWDHVXSFPSRHK-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-11(2)27-15-5-3-4-12(9-15)17-21-22-18(28)23(17)20-10-13-8-14(24(25)26)6-7-16(13)19/h3-11H,1-2H3,(H,22,28)/b20-10+.
What are the key properties of 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 417.88 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).