3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine

C10H18N4 — CID 118118747

IUPAC3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine
SMILESC=C(NCc1n[nH]c(C)n1)C(C)(C)C
InChIInChI=1S/C10H18N4/c1-7(10(3,4)5)11-6-9-12-8(2)13-14-9/h11H,1,6H2,2-5H3,(H,12,13,14)
InChIKeyRBDGTDZQVOQOBD-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.76
Rot. Bonds3

About 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine

3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine (PubChem CID 118118747) has the molecular formula C10H18N4 and a molecular weight of 194.28 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine
PubChem CID118118747
Molecular FormulaC10H18N4
Molecular Weight194.28 g/mol
Exact Mass194.15
IUPAC Name3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine
SMILESC=C(NCc1n[nH]c(C)n1)C(C)(C)C
InChIInChI=1S/C10H18N4/c1-7(10(3,4)5)11-6-9-12-8(2)13-14-9/h11H,1,6H2,2-5H3,(H,12,13,14)
InChIKeyRBDGTDZQVOQOBD-UHFFFAOYSA-N
XLogP1.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine (CID 118118747) is 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine is C=C(NCc1n[nH]c(C)n1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine?
The InChIKey is RBDGTDZQVOQOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4/c1-7(10(3,4)5)11-6-9-12-8(2)13-14-9/h11H,1,6H2,2-5H3,(H,12,13,14).
What are the key properties of 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine?
3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine has a molecular weight of 194.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]but-1-en-2-amine is sourced from PubChem (CID 118118747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).