3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H11ClN4S2 — CID 951470

IUPAC3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)s1
InChIInChI=1S/C14H11ClN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20)
InChIKeyGJSYHLKDBRJMGE-UHFFFAOYSA-N
MW334.86 g/mol
LogP4.51
Rot. Bonds3

About 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 951470) has the molecular formula C14H11ClN4S2 and a molecular weight of 334.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID951470
Molecular FormulaC14H11ClN4S2
Molecular Weight334.86 g/mol
Exact Mass334.01
IUPAC Name3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)s1
InChIInChI=1S/C14H11ClN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20)
InChIKeyGJSYHLKDBRJMGE-UHFFFAOYSA-N
XLogP4.51
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 54.51
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-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066
3-(2-chlorophenyl)-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879062
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
3-(furan-2-yl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390478
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174663
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
3-(2-bromophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3624332
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 951470) is 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(C=Nn2c(-c3ccccc3Cl)n[nH]c2=S)s1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GJSYHLKDBRJMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20).
What are the key properties of 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 334.86 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).