4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C12H11N5OS — CID 2038222

IUPAC4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccn[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C12H11N5OS/c1-18-9-4-2-8(3-5-9)17-11(15-16-12(17)19)10-6-7-13-14-10/h2-7H,1H3,(H,13,14)(H,16,19)
InChIKeyNFLLMLZJNHAIGP-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.33
Rot. Bonds3

About 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 2038222) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID2038222
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC Name4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccn[nH]3)n[nH]c2=S)cc1
InChIInChI=1S/C12H11N5OS/c1-18-9-4-2-8(3-5-9)17-11(15-16-12(17)19)10-6-7-13-14-10/h2-7H,1H3,(H,13,14)(H,16,19)
InChIKeyNFLLMLZJNHAIGP-UHFFFAOYSA-N
XLogP2.33
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1258899
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1,2,4-triazole
CID 56706565
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 87761601
3-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 40684637

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 2038222) is 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccn[nH]3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NFLLMLZJNHAIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-18-9-4-2-8(3-5-9)17-11(15-16-12(17)19)10-6-7-13-14-10/h2-7H,1H3,(H,13,14)(H,16,19).
What are the key properties of 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2038222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).