2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine

C11H20N4OS — CID 113431867

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCC(CNCC1CCCO1)Sc1ncnn1C
InChIInChI=1S/C11H20N4OS/c1-9(17-11-13-8-14-15(11)2)6-12-7-10-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3
InChIKeyBLTMNLOBSSOEPS-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.06
Rot. Bonds6

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine (PubChem CID 113431867) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
PubChem CID113431867
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
SMILESCC(CNCC1CCCO1)Sc1ncnn1C
InChIInChI=1S/C11H20N4OS/c1-9(17-11-13-8-14-15(11)2)6-12-7-10-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3
InChIKeyBLTMNLOBSSOEPS-UHFFFAOYSA-N
XLogP1.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
CID 102925959
N-[(2-methylpyrazol-3-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43663218
2-(3-methoxyphenyl)sulfanyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62582422
1-(1-methylpyrazol-4-yl)-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 115291177
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylpropan-1-amine
CID 40654008
2-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 55088990
2-[(3-methylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62764881
N,N-dimethyl-N'-(oxolan-2-ylmethyl)-1-phenylethane-1,2-diamine
CID 78914378
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 42281898
2-(2-methylsulfonylethylsulfanyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 63659784
(2R)-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]pentan-1-amine
CID 28619216

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine (CID 113431867) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine is CC(CNCC1CCCO1)Sc1ncnn1C.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
The InChIKey is BLTMNLOBSSOEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-9(17-11-13-8-14-15(11)2)6-12-7-10-4-3-5-16-10/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 113431867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).