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

C23H30N4O2S — CID 45244758

IUPACN-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)o1
InChIInChI=1S/C23H30N4O2S/c1-17-7-4-5-8-19(17)16-30-23-25-24-22(27(23)14-20-9-6-12-28-20)15-26(3)13-21-11-10-18(2)29-21/h4-5,7-8,10-11,20H,6,9,12-16H2,1-3H3
InChIKeyHZKONGFDVPGAOG-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.59
Rot. Bonds9

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

N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 45244758) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID45244758
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)o1
InChIInChI=1S/C23H30N4O2S/c1-17-7-4-5-8-19(17)16-30-23-25-24-22(27(23)14-20-9-6-12-28-20)15-26(3)13-21-11-10-18(2)29-21/h4-5,7-8,10-11,20H,6,9,12-16H2,1-3H3
InChIKeyHZKONGFDVPGAOG-UHFFFAOYSA-N
XLogP4.59
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26404397
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
4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 26345375
1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25296096
1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42501890
N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]-1-quinoxalin-6-ylmethanamine
CID 26337620
1-(3-methoxyphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 45208451
2-methoxy-6-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
CID 118755338
(E)-3-(furan-2-yl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
CID 42320299
1-(7-methoxy-1,3-benzodioxol-5-yl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 26351945
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 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) is N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine is Cc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2CC2CCCO2)o1.
What is the InChIKey of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is HZKONGFDVPGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-17-7-4-5-8-19(17)16-30-23-25-24-22(27(23)14-20-9-6-12-28-20)15-26(3)13-21-11-10-18(2)29-21/h4-5,7-8,10-11,20H,6,9,12-16H2,1-3H3.
What are the key properties of N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine?
N-methyl-1-(5-methylfuran-2-yl)-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 426.59 g/mol, XLogP of 4.59, 9 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-[(2-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 45244758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).