N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine

C17H22N4O2S — CID 46982555

IUPACN-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccco1)Cc1ccc(Sc2nncn2C)o1
InChIInChI=1S/C17H22N4O2S/c1-3-4-9-21(11-14-6-5-10-22-14)12-15-7-8-16(23-15)24-17-19-18-13-20(17)2/h5-8,10,13H,3-4,9,11-12H2,1-2H3
InChIKeyHJVOTCGMARSSHA-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.95
Rot. Bonds9

About N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine

N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine (PubChem CID 46982555) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine
PubChem CID46982555
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine
SMILESCCCCN(Cc1ccco1)Cc1ccc(Sc2nncn2C)o1
InChIInChI=1S/C17H22N4O2S/c1-3-4-9-21(11-14-6-5-10-22-14)12-15-7-8-16(23-15)24-17-19-18-13-20(17)2/h5-8,10,13H,3-4,9,11-12H2,1-2H3
InChIKeyHJVOTCGMARSSHA-UHFFFAOYSA-N
XLogP3.95
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-3-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]propan-1-amine
CID 170867227
N-(furan-2-ylmethyl)-N-pentylpentan-1-amine
CID 86163523
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(furan-2-ylmethyl)butan-1-amine
CID 46983650
(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
CID 46998402
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-(furan-2-ylmethyl)butan-1-amine
CID 46990481
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883
N-(furan-2-ylmethyl)-N-[(1-pyridin-2-ylpyrrol-2-yl)methyl]butan-1-amine
CID 46989025
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
4-[[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylamino]methyl]-1,3-thiazol-2-amine
CID 131898308
N-(furan-2-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17397764
1-(4-ethoxyphenyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]propan-1-amine
CID 131909236
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine?
The IUPAC name of N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine (CID 46982555) is N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine is CCCCN(Cc1ccco1)Cc1ccc(Sc2nncn2C)o1.
What is the InChIKey of N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine?
The InChIKey is HJVOTCGMARSSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-4-9-21(11-14-6-5-10-22-14)12-15-7-8-16(23-15)24-17-19-18-13-20(17)2/h5-8,10,13H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine?
N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine has a molecular weight of 346.46 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 46982555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).