N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

C15H22N4 — CID 167803897

IUPACN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1
InChIInChI=1S/C15H22N4/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17,18)
InChIKeyTYJBQZVMPSWVGH-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.58
Rot. Bonds5

About N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 167803897) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID167803897
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC NameN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1
InChIInChI=1S/C15H22N4/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17,18)
InChIKeyTYJBQZVMPSWVGH-UHFFFAOYSA-N
XLogP2.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 167803897) is N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is CC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1.
What is the InChIKey of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is TYJBQZVMPSWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4/h5-8,11H,9-10H2,1-4H3,(H,16,17,18).
What are the key properties of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 258.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 167803897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).