4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione

C18H21ClN6O2S2 — CID 4777273

IUPAC4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3Cl)c2)C1
InChIInChI=1S/C18H21ClN6O2S2/c1-29(26,27)24-8-4-6-14(11-24)17-21-22-18(28)25(17)15-9-20-23(12-15)10-13-5-2-3-7-16(13)19/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,22,28)
InChIKeyBIHVFYQRNSBHPZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP2.97
Rot. Bonds5

About 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione

4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4777273) has the molecular formula C18H21ClN6O2S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4777273
Molecular FormulaC18H21ClN6O2S2
Molecular Weight452.99 g/mol
Exact Mass452.09
IUPAC Name4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3Cl)c2)C1
InChIInChI=1S/C18H21ClN6O2S2/c1-29(26,27)24-8-4-6-14(11-24)17-21-22-18(28)25(17)15-9-20-23(12-15)10-13-5-2-3-7-16(13)19/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,22,28)
InChIKeyBIHVFYQRNSBHPZ-UHFFFAOYSA-N
XLogP2.97
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694
3-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 27518341
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42924083
4-methyl-2-[(2-methylphenyl)methyl]-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864584
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864564
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559689
2-[(2,4-dichlorophenyl)methyl]-4-methyl-5-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,2,4-triazol-3-one
CID 30864571
2-chloro-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 124938808
(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine
CID 95891569

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione (CID 4777273) is 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione is CS(=O)(=O)N1CCCC(c2n[nH]c(=S)n2-c2cnn(Cc3ccccc3Cl)c2)C1.
What is the InChIKey of 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BIHVFYQRNSBHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S2/c1-29(26,27)24-8-4-6-14(11-24)17-21-22-18(28)25(17)15-9-20-23(12-15)10-13-5-2-3-7-16(13)19/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,22,28).
What are the key properties of 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione?
4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 452.99 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylsulfonylpiperidin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4777273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).