bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride

C28H29Cl3N10S2 — CID 163329748

IUPACbis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
SMILESCc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cl
InChIInChI=1S/2C14H14ClN5S.ClH/c2*1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12;/h2*2-4,7-9H,5-6H2,1H3,(H,18,21);1H
InChIKeyHASIIBNYTLDTHX-UHFFFAOYSA-N
MW676.10 g/mol
LogP7.08
Rot. Bonds8

About bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride

bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride (PubChem CID 163329748) has the molecular formula C28H29Cl3N10S2 and a molecular weight of 676.10 g/mol. Its IUPAC name is bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride.

Molecular Properties

Compound Namebis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
PubChem CID163329748
Molecular FormulaC28H29Cl3N10S2
Molecular Weight676.10 g/mol
Exact Mass674.11
IUPAC Namebis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride
SMILESCc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cl
InChIInChI=1S/2C14H14ClN5S.ClH/c2*1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12;/h2*2-4,7-9H,5-6H2,1H3,(H,18,21);1H
InChIKeyHASIIBNYTLDTHX-UHFFFAOYSA-N
XLogP7.08
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride?
The IUPAC name of bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride (CID 163329748) is bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride.
What is the SMILES notation for bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride?
The canonical SMILES for bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride is Cc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cc1cnn(CCc2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.Cl.
What is the InChIKey of bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride?
The InChIKey is HASIIBNYTLDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14ClN5S.ClH/c2*1-10-8-16-19(9-10)6-5-13-17-18-14(21)20(13)12-4-2-3-11(15)7-12;/h2*2-4,7-9H,5-6H2,1H3,(H,18,21);1H.
What are the key properties of bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride?
bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride has a molecular weight of 676.10 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3-chlorophenyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione);hydrochloride is sourced from PubChem (CID 163329748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).