3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline

C16H18ClN5S — CID 18130303

IUPAC3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
SMILESCc1c(Cl)c(CSc2nnnn2CC(C)C)nc2ccccc12
InChIInChI=1S/C16H18ClN5S/c1-10(2)8-22-16(19-20-21-22)23-9-14-15(17)11(3)12-6-4-5-7-13(12)18-14/h4-7,10H,8-9H2,1-3H3
InChIKeyNTLXYJWGPDQTEW-UHFFFAOYSA-N
MW347.88 g/mol
LogP4.13
Rot. Bonds5

About 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline

3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline (PubChem CID 18130303) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
PubChem CID18130303
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC Name3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline
SMILESCc1c(Cl)c(CSc2nnnn2CC(C)C)nc2ccccc12
InChIInChI=1S/C16H18ClN5S/c1-10(2)8-22-16(19-20-21-22)23-9-14-15(17)11(3)12-6-4-5-7-13(12)18-14/h4-7,10H,8-9H2,1-3H3
InChIKeyNTLXYJWGPDQTEW-UHFFFAOYSA-N
XLogP4.13
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline?
The IUPAC name of 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline (CID 18130303) is 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline is Cc1c(Cl)c(CSc2nnnn2CC(C)C)nc2ccccc12.
What is the InChIKey of 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline?
The InChIKey is NTLXYJWGPDQTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S/c1-10(2)8-22-16(19-20-21-22)23-9-14-15(17)11(3)12-6-4-5-7-13(12)18-14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline?
3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline has a molecular weight of 347.88 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 18130303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).