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

C13H21N7OS — CID 126440784

IUPACN-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCNCc1nnc(SCc2n[nH]c(C)n2)n1C[C@H]1CCCO1
InChIInChI=1S/C13H21N7OS/c1-9-15-11(17-16-9)8-22-13-19-18-12(6-14-2)20(13)7-10-4-3-5-21-10/h10,14H,3-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1
InChIKeyNPFZDNVQYRGVQU-SNVBAGLBSA-N
MW323.43 g/mol
LogP0.90
Rot. Bonds7

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

N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 126440784) has the molecular formula C13H21N7OS and a molecular weight of 323.43 g/mol. Its IUPAC name is N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID126440784
Molecular FormulaC13H21N7OS
Molecular Weight323.43 g/mol
Exact Mass323.15
IUPAC NameN-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine
SMILESCNCc1nnc(SCc2n[nH]c(C)n2)n1C[C@H]1CCCO1
InChIInChI=1S/C13H21N7OS/c1-9-15-11(17-16-9)8-22-13-19-18-12(6-14-2)20(13)7-10-4-3-5-21-10/h10,14H,3-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1
InChIKeyNPFZDNVQYRGVQU-SNVBAGLBSA-N
XLogP0.90
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 126441449
N-methyl-1-[4-methyl-5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904100
N-methyl-1-[4-methyl-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905245
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 1451396
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]-4-fluoroaniline
CID 3142747
3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 19716151
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812617
6-methyl-3-(methylaminomethyl)-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82524714
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
N-(2,6-dimethylphenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 996671
4-fluoro-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 1162672

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine (CID 126440784) is N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine is CNCc1nnc(SCc2n[nH]c(C)n2)n1C[C@H]1CCCO1.
What is the InChIKey of N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NPFZDNVQYRGVQU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N7OS/c1-9-15-11(17-16-9)8-22-13-19-18-12(6-14-2)20(13)7-10-4-3-5-21-10/h10,14H,3-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1.
What are the key properties of N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine?
N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 323.43 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 126440784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).