4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C20H23N7O2S2 — CID 55626976

IUPAC4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccnc1)N1CCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC1
InChIInChI=1S/C20H23N7O2S2/c28-31(29,18-4-2-8-22-14-18)25-11-9-24(10-12-25)15-26-20(30)27(17-5-6-17)19(23-26)16-3-1-7-21-13-16/h1-4,7-8,13-14,17H,5-6,9-12,15H2
InChIKeyNRIUDBFKVSCQPC-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.17
Rot. Bonds6

About 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 55626976) has the molecular formula C20H23N7O2S2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID55626976
Molecular FormulaC20H23N7O2S2
Molecular Weight457.59 g/mol
Exact Mass457.14
IUPAC Name4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESO=S(=O)(c1cccnc1)N1CCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC1
InChIInChI=1S/C20H23N7O2S2/c28-31(29,18-4-2-8-22-14-18)25-11-9-24(10-12-25)15-26-20(30)27(17-5-6-17)19(23-26)16-3-1-7-21-13-16/h1-4,7-8,13-14,17H,5-6,9-12,15H2
InChIKeyNRIUDBFKVSCQPC-UHFFFAOYSA-N
XLogP2.17
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(azepan-1-ylmethyl)piperidin-1-yl]methyl]-4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55699842
5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626863
4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
CID 47088132
[1-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 42961045
4-cyclopropyl-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 55861236
4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55627021
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-cyclopropyl-5-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 18283694
4-cyclopropyl-2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 55861349
5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 55626885
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614
2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)acetic acid
CID 43521604

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 55626976) is 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is O=S(=O)(c1cccnc1)N1CCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC1.
What is the InChIKey of 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is NRIUDBFKVSCQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S2/c28-31(29,18-4-2-8-22-14-18)25-11-9-24(10-12-25)15-26-20(30)27(17-5-6-17)19(23-26)16-3-1-7-21-13-16/h1-4,7-8,13-14,17H,5-6,9-12,15H2.
What are the key properties of 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 457.59 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-pyridin-3-yl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 55626976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).