8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C18H16N4OS — CID 17458623

IUPAC8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1occc1-c1nnc(SCc2cccc3cccnc23)n1C
InChIInChI=1S/C18H16N4OS/c1-12-15(8-10-23-12)17-20-21-18(22(17)2)24-11-14-6-3-5-13-7-4-9-19-16(13)14/h3-10H,11H2,1-2H3
InChIKeyBNCSUQZWATVVKY-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.22
Rot. Bonds4

About 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 17458623) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID17458623
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESCc1occc1-c1nnc(SCc2cccc3cccnc23)n1C
InChIInChI=1S/C18H16N4OS/c1-12-15(8-10-23-12)17-20-21-18(22(17)2)24-11-14-6-3-5-13-7-4-9-19-16(13)14/h3-10H,11H2,1-2H3
InChIKeyBNCSUQZWATVVKY-UHFFFAOYSA-N
XLogP4.22
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 17458623) is 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is Cc1occc1-c1nnc(SCc2cccc3cccnc23)n1C.
What is the InChIKey of 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is BNCSUQZWATVVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-12-15(8-10-23-12)17-20-21-18(22(17)2)24-11-14-6-3-5-13-7-4-9-19-16(13)14/h3-10H,11H2,1-2H3.
What are the key properties of 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 336.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 17458623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).