N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine

C12H24N4S — CID 103399419

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H24N4S/c1-10(17-5)6-7-13-8-11-9-16(15-14-11)12(2,3)4/h9-10,13H,6-8H2,1-5H3
InChIKeyDTPPKTQWIQLSMI-UHFFFAOYSA-N
MW256.42 g/mol
LogP2.26
Rot. Bonds6

About N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 103399419) has the molecular formula C12H24N4S and a molecular weight of 256.42 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
PubChem CID103399419
Molecular FormulaC12H24N4S
Molecular Weight256.42 g/mol
Exact Mass256.17
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C12H24N4S/c1-10(17-5)6-7-13-8-11-9-16(15-14-11)12(2,3)4/h9-10,13H,6-8H2,1-5H3
InChIKeyDTPPKTQWIQLSMI-UHFFFAOYSA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
CID 103399083
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
3-[(1-tert-butyltriazol-4-yl)methylamino]propane-1,2-diol
CID 103399191
3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103527457
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 103398586
N-[(1-tert-butyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 103399289
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
CID 103398743
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 103527111

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine (CID 103399419) is N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNCc1cn(C(C)(C)C)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is DTPPKTQWIQLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S/c1-10(17-5)6-7-13-8-11-9-16(15-14-11)12(2,3)4/h9-10,13H,6-8H2,1-5H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 256.42 g/mol, XLogP of 2.26, 6 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]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103399419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).