4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

C18H27N4S+ — CID 9193591

IUPAC4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2C)nn(C[NH+]2CCC(C)CC2)c1=S
InChIInChI=1S/C18H26N4S/c1-4-21-17(16-8-6-5-7-15(16)3)19-22(18(21)23)13-20-11-9-14(2)10-12-20/h5-8,14H,4,9-13H2,1-3H3/p+1
InChIKeyHPVUOZFCTZYWKR-UHFFFAOYSA-O
MW331.51 g/mol
LogP2.68
Rot. Bonds4

About 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9193591) has the molecular formula C18H27N4S+ and a molecular weight of 331.51 g/mol. Its IUPAC name is 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9193591
Molecular FormulaC18H27N4S+
Molecular Weight331.51 g/mol
Exact Mass331.20
IUPAC Name4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2C)nn(C[NH+]2CCC(C)CC2)c1=S
InChIInChI=1S/C18H26N4S/c1-4-21-17(16-8-6-5-7-15(16)3)19-22(18(21)23)13-20-11-9-14(2)10-12-20/h5-8,14H,4,9-13H2,1-3H3/p+1
InChIKeyHPVUOZFCTZYWKR-UHFFFAOYSA-O
XLogP2.68
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193381
1,3-bis[(4-methylpiperidin-1-ium-1-yl)methyl]benzimidazole-2-thione
CID 6980475
N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282100
[4-ethyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323985
4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321604
N-tert-butyl-2-[4-[[4-methyl-3-(2-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245279
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
4-ethyl-2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2106143
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
2-(anilinomethyl)-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 694669

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9193591) is 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2C)nn(C[NH+]2CCC(C)CC2)c1=S.
What is the InChIKey of 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is HPVUOZFCTZYWKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4S/c1-4-21-17(16-8-6-5-7-15(16)3)19-22(18(21)23)13-20-11-9-14(2)10-12-20/h5-8,14H,4,9-13H2,1-3H3/p+1.
What are the key properties of 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione?
4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 331.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(2-methylphenyl)-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9193591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).