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

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

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Related Compounds

6-fluoro-3-[5-methyl-2-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-indole
CID 167864021
6-chloro-3-[5-methyl-2-(oxan-3-yl)-1,2,4-triazol-3-yl]-1H-indole
CID 167832231
1-[4-[4-(6-fluoro-1H-indol-3-yl)-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 118060130
6-fluoro-3-(2-methyl-4-pyridinyl)-1H-indole
CID 160738701
6-fluoro-3-[5-methyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060606
ethane;6-fluoro-3-methyl-1H-indole
CID 142460316
7-fluoro-3-methyl-1H-quinolin-4-one
CID 175970983
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118395458
1-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]propan-1-one;methane
CID 158907003
2-amino-1-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;methane
CID 158576212
6-fluoro-3-[1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazol-4-yl]-1H-indole
CID 118060605

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).