4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C15H12Cl2N6S — CID 6860662

IUPAC4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2n[nH]c3c2CCC3)n1/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N6S/c16-9-5-4-8(11(17)6-9)7-18-23-14(21-22-15(23)24)13-10-2-1-3-12(10)19-20-13/h4-7H,1-3H2,(H,19,20)(H,22,24)/b18-7+
InChIKeyFVNBBCZSWFKSGW-CNHKJKLMSA-N
MW379.28 g/mol
LogP4.01
Rot. Bonds3

About 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860662) has the molecular formula C15H12Cl2N6S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6860662
Molecular FormulaC15H12Cl2N6S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2n[nH]c3c2CCC3)n1/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N6S/c16-9-5-4-8(11(17)6-9)7-18-23-14(21-22-15(23)24)13-10-2-1-3-12(10)19-20-13/h4-7H,1-3H2,(H,19,20)(H,22,24)/b18-7+
InChIKeyFVNBBCZSWFKSGW-CNHKJKLMSA-N
XLogP4.01
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404081
4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1397011
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401000
2-[2-[(Z)-[5-sulfanylidene-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 6407503
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
4-[(4-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1400914
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6880511
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6860718
4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 55353106

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6860662) is 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2n[nH]c3c2CCC3)n1/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FVNBBCZSWFKSGW-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12Cl2N6S/c16-9-5-4-8(11(17)6-9)7-18-23-14(21-22-15(23)24)13-10-2-1-3-12(10)19-20-13/h4-7H,1-3H2,(H,19,20)(H,22,24)/b18-7+.
What are the key properties of 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 379.28 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).