6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole

C16H17FN4S — CID 167975107

IUPAC6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1nc(-c2c[nH]c3cc(F)ccc23)n(C2CCSCC2)n1
InChIInChI=1S/C16H17FN4S/c1-10-19-16(21(20-10)12-4-6-22-7-5-12)14-9-18-15-8-11(17)2-3-13(14)15/h2-3,8-9,12,18H,4-7H2,1H3
InChIKeySWXTXGZTWBBHLA-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.94
Rot. Bonds2

About 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole

6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 167975107) has the molecular formula C16H17FN4S and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole
PubChem CID167975107
Molecular FormulaC16H17FN4S
Molecular Weight316.40 g/mol
Exact Mass316.12
IUPAC Name6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1nc(-c2c[nH]c3cc(F)ccc23)n(C2CCSCC2)n1
InChIInChI=1S/C16H17FN4S/c1-10-19-16(21(20-10)12-4-6-22-7-5-12)14-9-18-15-8-11(17)2-3-13(14)15/h2-3,8-9,12,18H,4-7H2,1H3
InChIKeySWXTXGZTWBBHLA-UHFFFAOYSA-N
XLogP3.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole (CID 167975107) is 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole is Cc1nc(-c2c[nH]c3cc(F)ccc23)n(C2CCSCC2)n1.
What is the InChIKey of 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is SWXTXGZTWBBHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c1-10-19-16(21(20-10)12-4-6-22-7-5-12)14-9-18-15-8-11(17)2-3-13(14)15/h2-3,8-9,12,18H,4-7H2,1H3.
What are the key properties of 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole?
6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 316.40 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[5-methyl-2-(thian-4-yl)-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 167975107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).