4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione

C24H32N4S2 — CID 57345744

IUPAC4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione
SMILESC[C@H](C1CCCCC1)n1c(-c2ccsc2)nn(CCc2ccc(N(C)C)cc2)c1=S
InChIInChI=1S/C24H32N4S2/c1-18(20-7-5-4-6-8-20)28-23(21-14-16-30-17-21)25-27(24(28)29)15-13-19-9-11-22(12-10-19)26(2)3/h9-12,14,16-18,20H,4-8,13,15H2,1-3H3/t18-/m1/s1
InChIKeyRVDLTXLVFUNTMM-GOSISDBHSA-N
MW440.68 g/mol
LogP6.59
Rot. Bonds7

About 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione

4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione (PubChem CID 57345744) has the molecular formula C24H32N4S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione
PubChem CID57345744
Molecular FormulaC24H32N4S2
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione
SMILESC[C@H](C1CCCCC1)n1c(-c2ccsc2)nn(CCc2ccc(N(C)C)cc2)c1=S
InChIInChI=1S/C24H32N4S2/c1-18(20-7-5-4-6-8-20)28-23(21-14-16-30-17-21)25-27(24(28)29)15-13-19-9-11-22(12-10-19)26(2)3/h9-12,14,16-18,20H,4-8,13,15H2,1-3H3/t18-/m1/s1
InChIKeyRVDLTXLVFUNTMM-GOSISDBHSA-N
XLogP6.59
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione (CID 57345744) is 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione is C[C@H](C1CCCCC1)n1c(-c2ccsc2)nn(CCc2ccc(N(C)C)cc2)c1=S.
What is the InChIKey of 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione?
The InChIKey is RVDLTXLVFUNTMM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32N4S2/c1-18(20-7-5-4-6-8-20)28-23(21-14-16-30-17-21)25-27(24(28)29)15-13-19-9-11-22(12-10-19)26(2)3/h9-12,14,16-18,20H,4-8,13,15H2,1-3H3/t18-/m1/s1.
What are the key properties of 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione?
4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione has a molecular weight of 440.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-cyclohexylethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-5-thiophen-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 57345744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).