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

C14H11ClN4S2 — CID 929619

IUPAC3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1C=Nn1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S2/c1-9-5-6-21-12(9)8-16-19-13(17-18-14(19)20)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,20)
InChIKeyBELITHLUNHNNNA-UHFFFAOYSA-N
MW334.86 g/mol
LogP4.51
Rot. Bonds3

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

3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 929619) has the molecular formula C14H11ClN4S2 and a molecular weight of 334.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID929619
Molecular FormulaC14H11ClN4S2
Molecular Weight334.86 g/mol
Exact Mass334.01
IUPAC Name3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1C=Nn1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S2/c1-9-5-6-21-12(9)8-16-19-13(17-18-14(19)20)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,20)
InChIKeyBELITHLUNHNNNA-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

4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2034630
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
3-(difluoromethyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4775408
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521089
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 929619) is 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccsc1C=Nn1c(-c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BELITHLUNHNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S2/c1-9-5-6-21-12(9)8-16-19-13(17-18-14(19)20)10-3-2-4-11(15)7-10/h2-8H,1H3,(H,18,20).
What are the key properties of 3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(3-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-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 929619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).