3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

C18H20N8OS — CID 18199113

IUPAC3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCCn1nnnc1CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H20N8OS/c1-2-3-9-26-16(20-23-24-26)13-28-18-22-21-17(14-6-4-8-19-11-14)25(18)12-15-7-5-10-27-15/h4-8,10-11H,2-3,9,12-13H2,1H3
InChIKeyNUAYGJBUHRFXGA-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.06
Rot. Bonds9

About 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine

3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 18199113) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID18199113
Molecular FormulaC18H20N8OS
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCCCn1nnnc1CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIInChI=1S/C18H20N8OS/c1-2-3-9-26-16(20-23-24-26)13-28-18-22-21-17(14-6-4-8-19-11-14)25(18)12-15-7-5-10-27-15/h4-8,10-11H,2-3,9,12-13H2,1H3
InChIKeyNUAYGJBUHRFXGA-UHFFFAOYSA-N
XLogP3.06
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

probe 1.1 [PMID: 24187130]
CID 46245518
2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
1-(4-chlorophenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 663010
2-{[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938470
2-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 1154984
Furan-2-yl-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4580065
4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl 2-[3,5-di(2-furyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl sulfide
CID 11841096
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
6-(Furan-2-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662730
3-(2-Furyl)-6-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665718
2-[[4-(Furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 647617
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine (CID 18199113) is 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is CCCCn1nnnc1CSc1nnc(-c2cccnc2)n1Cc1ccco1.
What is the InChIKey of 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NUAYGJBUHRFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-2-3-9-26-16(20-23-24-26)13-28-18-22-21-17(14-6-4-8-19-11-14)25(18)12-15-7-5-10-27-15/h4-8,10-11H,2-3,9,12-13H2,1H3.
What are the key properties of 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 396.48 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-butyltetrazol-5-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 18199113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).