8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

C20H18N4S2 — CID 37159372

IUPAC8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESc1csc(Cc2nnc(SCc3cccc4cccnc34)n2C2CC2)c1
InChIInChI=1S/C20H18N4S2/c1-4-14-6-2-10-21-19(14)15(5-1)13-26-20-23-22-18(24(20)16-8-9-16)12-17-7-3-11-25-17/h1-7,10-11,16H,8-9,12-13H2
InChIKeyONVBZAOXLVFUQZ-UHFFFAOYSA-N
MW378.53 g/mol
LogP5.11
Rot. Bonds6

About 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline

8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (PubChem CID 37159372) has the molecular formula C20H18N4S2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.

Molecular Properties

Compound Name8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
PubChem CID37159372
Molecular FormulaC20H18N4S2
Molecular Weight378.53 g/mol
Exact Mass378.10
IUPAC Name8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
SMILESc1csc(Cc2nnc(SCc3cccc4cccnc34)n2C2CC2)c1
InChIInChI=1S/C20H18N4S2/c1-4-14-6-2-10-21-19(14)15(5-1)13-26-20-23-22-18(24(20)16-8-9-16)12-17-7-3-11-25-17/h1-7,10-11,16H,8-9,12-13H2
InChIKeyONVBZAOXLVFUQZ-UHFFFAOYSA-N
XLogP5.11
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The IUPAC name of 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline (CID 37159372) is 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline.
What is the SMILES notation for 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The canonical SMILES for 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is c1csc(Cc2nnc(SCc3cccc4cccnc34)n2C2CC2)c1.
What is the InChIKey of 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
The InChIKey is ONVBZAOXLVFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S2/c1-4-14-6-2-10-21-19(14)15(5-1)13-26-20-23-22-18(24(20)16-8-9-16)12-17-7-3-11-25-17/h1-7,10-11,16H,8-9,12-13H2.
What are the key properties of 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline?
8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline has a molecular weight of 378.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline is sourced from PubChem (CID 37159372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).