4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione

C27H32N4O2S — CID 5253534

IUPAC4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(CCn2c(Cn3c4c(c5ccccc53)CCCC4)n[nH]c2=S)cc1OCC
InChIInChI=1S/C27H32N4O2S/c1-3-32-24-14-13-19(17-25(24)33-4-2)15-16-30-26(28-29-27(30)34)18-31-22-11-7-5-9-20(22)21-10-6-8-12-23(21)31/h5,7,9,11,13-14,17H,3-4,6,8,10,12,15-16,18H2,1-2H3,(H,29,34)
InChIKeyRTJJHUXGKNZLIB-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.86
Rot. Bonds9

About 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5253534) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID5253534
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(CCn2c(Cn3c4c(c5ccccc53)CCCC4)n[nH]c2=S)cc1OCC
InChIInChI=1S/C27H32N4O2S/c1-3-32-24-14-13-19(17-25(24)33-4-2)15-16-30-26(28-29-27(30)34)18-31-22-11-7-5-9-20(22)21-10-6-8-12-23(21)31/h5,7,9,11,13-14,17H,3-4,6,8,10,12,15-16,18H2,1-2H3,(H,29,34)
InChIKeyRTJJHUXGKNZLIB-UHFFFAOYSA-N
XLogP5.86
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 5253534) is 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(CCn2c(Cn3c4c(c5ccccc53)CCCC4)n[nH]c2=S)cc1OCC.
What is the InChIKey of 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RTJJHUXGKNZLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-3-32-24-14-13-19(17-25(24)33-4-2)15-16-30-26(28-29-27(30)34)18-31-22-11-7-5-9-20(22)21-10-6-8-12-23(21)31/h5,7,9,11,13-14,17H,3-4,6,8,10,12,15-16,18H2,1-2H3,(H,29,34).
What are the key properties of 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 476.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-diethoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydrocarbazol-9-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5253534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).