3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C15H16N4O2S — CID 646468

IUPAC3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOCCn1c(SCc2cccnc2)nnc1-c1ccco1
InChIInChI=1S/C15H16N4O2S/c1-20-9-7-19-14(13-5-3-8-21-13)17-18-15(19)22-11-12-4-2-6-16-10-12/h2-6,8,10H,7,9,11H2,1H3
InChIKeyPEQKYIDALZXYHZ-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.87
Rot. Bonds7

About 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 646468) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID646468
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCOCCn1c(SCc2cccnc2)nnc1-c1ccco1
InChIInChI=1S/C15H16N4O2S/c1-20-9-7-19-14(13-5-3-8-21-13)17-18-15(19)22-11-12-4-2-6-16-10-12/h2-6,8,10H,7,9,11H2,1H3
InChIKeyPEQKYIDALZXYHZ-UHFFFAOYSA-N
XLogP2.87
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 646468) is 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is COCCn1c(SCc2cccnc2)nnc1-c1ccco1.
What is the InChIKey of 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is PEQKYIDALZXYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-20-9-7-19-14(13-5-3-8-21-13)17-18-15(19)22-11-12-4-2-6-16-10-12/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 316.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(furan-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 646468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).