N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

C16H24N4O2S — CID 26404397

IUPACN-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCSc1nnc(CN(C)Cc2ccc(C)o2)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H24N4O2S/c1-12-6-7-14(22-12)9-19(2)11-15-17-18-16(23-3)20(15)10-13-5-4-8-21-13/h6-7,13H,4-5,8-11H2,1-3H3/t13-/m0/s1
InChIKeyZXCKJRVZFXQWRF-ZDUSSCGKSA-N
MW336.46 g/mol
LogP2.71
Rot. Bonds7

About N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 26404397) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID26404397
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCSc1nnc(CN(C)Cc2ccc(C)o2)n1C[C@@H]1CCCO1
InChIInChI=1S/C16H24N4O2S/c1-12-6-7-14(22-12)9-19(2)11-15-17-18-16(23-3)20(15)10-13-5-4-8-21-13/h6-7,13H,4-5,8-11H2,1-3H3/t13-/m0/s1
InChIKeyZXCKJRVZFXQWRF-ZDUSSCGKSA-N
XLogP2.71
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine with MolForge

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Related Compounds

1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26329198
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26350144
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45244758
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 45197867
N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42499853
1-(2-ethoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42248021
N-methyl-N-[[5-methylsulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-1-quinolin-4-ylmethanamine
CID 45213346
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25293661
1-[5-(methoxymethyl)furan-2-yl]-N-methyl-N-[[4-[[(2S)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42432855
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 42482905
N-methyl-1-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45214684

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (CID 26404397) is N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is CSc1nnc(CN(C)Cc2ccc(C)o2)n1C[C@@H]1CCCO1.
What is the InChIKey of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is ZXCKJRVZFXQWRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-12-6-7-14(22-12)9-19(2)11-15-17-18-16(23-3)20(15)10-13-5-4-8-21-13/h6-7,13H,4-5,8-11H2,1-3H3/t13-/m0/s1.
What are the key properties of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 336.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-methylfuran-2-yl)-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 26404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).