N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine

C9H16N4S — CID 107166795

IUPACN-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCn1cc(CNCC2CCSC2)nn1
InChIInChI=1S/C9H16N4S/c1-13-6-9(11-12-13)5-10-4-8-2-3-14-7-8/h6,8,10H,2-5,7H2,1H3
InChIKeyOPOQZICTWQQOTD-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.66
Rot. Bonds4

About N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine

N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107166795) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107166795
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCn1cc(CNCC2CCSC2)nn1
InChIInChI=1S/C9H16N4S/c1-13-6-9(11-12-13)5-10-4-8-2-3-14-7-8/h6,8,10H,2-5,7H2,1H3
InChIKeyOPOQZICTWQQOTD-UHFFFAOYSA-N
XLogP0.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295384
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-N-[(1-methyltriazol-4-yl)methyl]methanamine
CID 62755280
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107914942
2-(1-methyl-1,2,4-triazol-3-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132248
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 63983700
1-(thiolan-3-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 107166073
4-[(thiolan-3-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107296987
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
3-[4-[(cyclobutylmethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268921
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295484
N-[(5-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166716
1-methyl-N-(thiolan-3-ylmethyl)tetrazol-5-amine
CID 107296847

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine (CID 107166795) is N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine is Cn1cc(CNCC2CCSC2)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is OPOQZICTWQQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-13-6-9(11-12-13)5-10-4-8-2-3-14-7-8/h6,8,10H,2-5,7H2,1H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 212.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107166795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).