4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione

C20H23N5OS — CID 12877026

IUPAC4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(N2CCN(c3ccc(-n4c(C)n[nH]c4=S)cc3)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-15-21-22-20(27)25(15)18-5-3-16(4-6-18)23-11-13-24(14-12-23)17-7-9-19(26-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,22,27)
InChIKeyBSBISBPCHOBXCL-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.57
Rot. Bonds4

About 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 12877026) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID12877026
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(N2CCN(c3ccc(-n4c(C)n[nH]c4=S)cc3)CC2)cc1
InChIInChI=1S/C20H23N5OS/c1-15-21-22-20(27)25(15)18-5-3-16(4-6-18)23-11-13-24(14-12-23)17-7-9-19(26-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,22,27)
InChIKeyBSBISBPCHOBXCL-UHFFFAOYSA-N
XLogP3.57
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione (CID 12877026) is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(N2CCN(c3ccc(-n4c(C)n[nH]c4=S)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BSBISBPCHOBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15-21-22-20(27)25(15)18-5-3-16(4-6-18)23-11-13-24(14-12-23)17-7-9-19(26-2)10-8-17/h3-10H,11-14H2,1-2H3,(H,22,27).
What are the key properties of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 12877026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).