4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

C18H17Cl2N5S — CID 55353106

IUPAC4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c(C)n1C1CC1
InChIInChI=1S/C18H17Cl2N5S/c1-10-7-12(11(2)24(10)14-4-5-14)9-21-25-17(22-23-18(25)26)15-6-3-13(19)8-16(15)20/h3,6-9,14H,4-5H2,1-2H3,(H,23,26)/b21-9+
InChIKeyOBDKWKCOGBFPBB-ZVBGSRNCSA-N
MW406.34 g/mol
LogP5.55
Rot. Bonds4

About 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 55353106) has the molecular formula C18H17Cl2N5S and a molecular weight of 406.34 g/mol. Its IUPAC name is 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID55353106
Molecular FormulaC18H17Cl2N5S
Molecular Weight406.34 g/mol
Exact Mass405.06
IUPAC Name4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c(C)n1C1CC1
InChIInChI=1S/C18H17Cl2N5S/c1-10-7-12(11(2)24(10)14-4-5-14)9-21-25-17(22-23-18(25)26)15-6-3-13(19)8-16(15)20/h3,6-9,14H,4-5H2,1-2H3,(H,23,26)/b21-9+
InChIKeyOBDKWKCOGBFPBB-ZVBGSRNCSA-N
XLogP5.55
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
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

3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
3-(2,5-dichlorophenyl)-4-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9152021
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
CID 9174645
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 10498243
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione (CID 55353106) is 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N/n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)c(C)n1C1CC1.
What is the InChIKey of 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OBDKWKCOGBFPBB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17Cl2N5S/c1-10-7-12(11(2)24(10)14-4-5-14)9-21-25-17(22-23-18(25)26)15-6-3-13(19)8-16(15)20/h3,6-9,14H,4-5H2,1-2H3,(H,23,26)/b21-9+.
What are the key properties of 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 406.34 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55353106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).