3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione

C18H17N5O2S — CID 135925306

IUPAC3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(-c2n[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C18H17N5O2S/c1-3-12-14(24)9-15(25)16(19-12)17-20-21-18(26)23(17)11-4-5-13-10(8-11)6-7-22(13)2/h4-9,24-25H,3H2,1-2H3,(H,21,26)
InChIKeyMBKXXZHPXKWIOF-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.46
Rot. Bonds3

About 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione

3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135925306) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135925306
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(-c2n[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C18H17N5O2S/c1-3-12-14(24)9-15(25)16(19-12)17-20-21-18(26)23(17)11-4-5-13-10(8-11)6-7-22(13)2/h4-9,24-25H,3H2,1-2H3,(H,21,26)
InChIKeyMBKXXZHPXKWIOF-UHFFFAOYSA-N
XLogP3.46
TPSA91.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione (CID 135925306) is 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione is CCc1nc(-c2n[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MBKXXZHPXKWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-3-12-14(24)9-15(25)16(19-12)17-20-21-18(26)23(17)11-4-5-13-10(8-11)6-7-22(13)2/h4-9,24-25H,3H2,1-2H3,(H,21,26).
What are the key properties of 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione?
3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-3,5-dihydroxy-2-pyridinyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135925306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).