N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline

C14H20N4S — CID 103398743

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H20N4S/c1-14(2,3)18-10-11(16-17-18)9-15-12-7-5-6-8-13(12)19-4/h5-8,10,15H,9H2,1-4H3
InChIKeyNPLIENYEAFSBQJ-UHFFFAOYSA-N
MW276.41 g/mol
LogP3.37
Rot. Bonds4

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline (PubChem CID 103398743) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
PubChem CID103398743
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H20N4S/c1-14(2,3)18-10-11(16-17-18)9-15-12-7-5-6-8-13(12)19-4/h5-8,10,15H,9H2,1-4H3
InChIKeyNPLIENYEAFSBQJ-UHFFFAOYSA-N
XLogP3.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411
N-[(1-tert-butyltriazol-4-yl)methyl]-3-fluoro-2-methylaniline
CID 103399011
N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-fluoroaniline
CID 103398660
1-N-[(1-tert-butyltriazol-4-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 103398850
N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
CID 103398549
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542
2-(difluoromethylsulfanyl)-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62756281
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(2,6-dimethylmorpholin-4-yl)aniline
CID 132971652
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-2-ylmethanamine
CID 103398556

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline (CID 103398743) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1cn(C(C)(C)C)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline?
The InChIKey is NPLIENYEAFSBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-14(2,3)18-10-11(16-17-18)9-15-12-7-5-6-8-13(12)19-4/h5-8,10,15H,9H2,1-4H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylsulfanylaniline has a molecular weight of 276.41 g/mol, XLogP of 3.37, 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]-2-methylsulfanylaniline is sourced from PubChem (CID 103398743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).