N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

C13H26N4 — CID 102905487

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCc1nnc(CNCC(C(C)C)C(C)C)n1C
InChIInChI=1S/C13H26N4/c1-9(2)12(10(3)4)7-14-8-13-16-15-11(5)17(13)6/h9-10,12,14H,7-8H2,1-6H3
InChIKeyBDFYQHXMJIGPKY-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.14
Rot. Bonds6

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102905487) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102905487
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCc1nnc(CNCC(C(C)C)C(C)C)n1C
InChIInChI=1S/C13H26N4/c1-9(2)12(10(3)4)7-14-8-13-16-15-11(5)17(13)6/h9-10,12,14H,7-8H2,1-6H3
InChIKeyBDFYQHXMJIGPKY-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutan-1-amine
CID 115756634
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol
CID 66168670
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62991020
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]pentan-2-ol
CID 106131673
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 43524641
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylprop-2-en-1-amine
CID 114616964
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylsulfanylethanamine
CID 63966644
1-cyclopropyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 115715335
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79359001
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
methyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propanoate
CID 61499698
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822774

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine (CID 102905487) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is Cc1nnc(CNCC(C(C)C)C(C)C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is BDFYQHXMJIGPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-9(2)12(10(3)4)7-14-8-13-16-15-11(5)17(13)6/h9-10,12,14H,7-8H2,1-6H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102905487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).