3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H25N5S — CID 112771226

IUPAC3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cnn(C)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N5S/c1-6-11-25-18(16-7-9-17(10-8-16)20(2,3)4)22-23-19(25)26-14-15-12-21-24(5)13-15/h6-10,12-13H,1,11,14H2,2-5H3
InChIKeyTXTYXUATDCHSPS-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.45
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 112771226) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID112771226
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cnn(C)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N5S/c1-6-11-25-18(16-7-9-17(10-8-16)20(2,3)4)22-23-19(25)26-14-15-12-21-24(5)13-15/h6-10,12-13H,1,11,14H2,2-5H3
InChIKeyTXTYXUATDCHSPS-UHFFFAOYSA-N
XLogP4.45
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7112908
3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 5189138
1-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2397791
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805944
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2652698
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55319632
4-[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1264909
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
CID 16541162

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 112771226) is 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cnn(C)c2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is TXTYXUATDCHSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-6-11-25-18(16-7-9-17(10-8-16)20(2,3)4)22-23-19(25)26-14-15-12-21-24(5)13-15/h6-10,12-13H,1,11,14H2,2-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 367.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 112771226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).