4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol

C18H22N4S — CID 143526964

IUPAC4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCc1cccc(C2=NNC(S)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H22N4S/c1-4-13-6-5-7-14(12-13)17-19-20-18(23)22(17)16-10-8-15(9-11-16)21(2)3/h5-12,18,20,23H,4H2,1-3H3
InChIKeyLJJJREHVLPDKBW-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.30
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol

4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol (PubChem CID 143526964) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol
PubChem CID143526964
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCc1cccc(C2=NNC(S)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H22N4S/c1-4-13-6-5-7-14(12-13)17-19-20-18(23)22(17)16-10-8-15(9-11-16)21(2)3/h5-12,18,20,23H,4H2,1-3H3
InChIKeyLJJJREHVLPDKBW-UHFFFAOYSA-N
XLogP3.30
TPSA30.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol (CID 143526964) is 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol is CCc1cccc(C2=NNC(S)N2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol?
The InChIKey is LJJJREHVLPDKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-4-13-6-5-7-14(12-13)17-19-20-18(23)22(17)16-10-8-15(9-11-16)21(2)3/h5-12,18,20,23H,4H2,1-3H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol?
4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol has a molecular weight of 326.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-(3-ethylphenyl)-1,5-dihydro-1,2,4-triazole-5-thiol is sourced from PubChem (CID 143526964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).