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

C17H18N4OS2 — CID 2034630

IUPAC4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1C=Nn1c(-c2cccc(OC(C)C)c2)n[nH]c1=S
InChIInChI=1S/C17H18N4OS2/c1-11(2)22-14-6-4-5-13(9-14)16-19-20-17(23)21(16)18-10-15-12(3)7-8-24-15/h4-11H,1-3H3,(H,20,23)
InChIKeyBQHQZIAMJFWPFO-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.65
Rot. Bonds5

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

4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2034630) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2034630
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1C=Nn1c(-c2cccc(OC(C)C)c2)n[nH]c1=S
InChIInChI=1S/C17H18N4OS2/c1-11(2)22-14-6-4-5-13(9-14)16-19-20-17(23)21(16)18-10-15-12(3)7-8-24-15/h4-11H,1-3H3,(H,20,23)
InChIKeyBQHQZIAMJFWPFO-UHFFFAOYSA-N
XLogP4.65
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929619
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
4-[(5-methylfuran-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 936976
4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6889409
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3802671
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
CID 6860854

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2034630) is 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccsc1C=Nn1c(-c2cccc(OC(C)C)c2)n[nH]c1=S.
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BQHQZIAMJFWPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11(2)22-14-6-4-5-13(9-14)16-19-20-17(23)21(16)18-10-15-12(3)7-8-24-15/h4-11H,1-3H3,(H,20,23).
What are the key properties of 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 358.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2034630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).