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

C12H22N4S — CID 107295384

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCC(C)(C)n1cc(CNCC2CCSC2)nn1
InChIInChI=1S/C12H22N4S/c1-12(2,3)16-8-11(14-15-16)7-13-6-10-4-5-17-9-10/h8,10,13H,4-7,9H2,1-3H3
InChIKeyZCNLYNXMHHLKRO-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.88
Rot. Bonds4

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

N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295384) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295384
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCC(C)(C)n1cc(CNCC2CCSC2)nn1
InChIInChI=1S/C12H22N4S/c1-12(2,3)16-8-11(14-15-16)7-13-6-10-4-5-17-9-10/h8,10,13H,4-7,9H2,1-3H3
InChIKeyZCNLYNXMHHLKRO-UHFFFAOYSA-N
XLogP1.88
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166795
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 103398952
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412
N-[(1-tert-butyltriazol-4-yl)methyl]-2-cyclopropylpropan-2-amine
CID 103527388
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 161032604
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299
3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103527457
3-[(1-tert-butyltriazol-4-yl)methylamino]propane-1,2-diol
CID 103399191
N-[(1-tert-butyltriazol-4-yl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103399101
1-N-[(1-tert-butyltriazol-4-yl)methyl]-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103527182

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295384) is N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine is CC(C)(C)n1cc(CNCC2CCSC2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is ZCNLYNXMHHLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-12(2,3)16-8-11(14-15-16)7-13-6-10-4-5-17-9-10/h8,10,13H,4-7,9H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 254.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).