2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione

C18H20ClN5OS — CID 34508231

IUPAC2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S
InChIInChI=1S/C18H20ClN5OS/c1-21-17(16-7-4-12-25-16)20-24(18(21)26)13-22-8-10-23(11-9-22)15-6-3-2-5-14(15)19/h2-7,12H,8-11,13H2,1H3
InChIKeyMEYXAVUJEZLPIC-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.64
Rot. Bonds4

About 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 34508231) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID34508231
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S
InChIInChI=1S/C18H20ClN5OS/c1-21-17(16-7-4-12-25-16)20-24(18(21)26)13-22-8-10-23(11-9-22)15-6-3-2-5-14(15)19/h2-7,12H,8-11,13H2,1H3
InChIKeyMEYXAVUJEZLPIC-UHFFFAOYSA-N
XLogP3.64
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 17456213
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663922
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 24563540
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 26937735
5-(2-chlorophenyl)-4-methyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55352019
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2090591
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 134019522
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18125918

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (CID 34508231) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccco2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S.
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is MEYXAVUJEZLPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-21-17(16-7-4-12-25-16)20-24(18(21)26)13-22-8-10-23(11-9-22)15-6-3-2-5-14(15)19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 389.91 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 34508231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).