N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine

C19H28N4 — CID 154929734

IUPACN-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
SMILESCN(Cc1nc(-c2ccc(C(C)(C)C)cc2)n(C)n1)CC1CC1
InChIInChI=1S/C19H28N4/c1-19(2,3)16-10-8-15(9-11-16)18-20-17(21-23(18)5)13-22(4)12-14-6-7-14/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyITIQIURTUHKABJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.62
Rot. Bonds5

About N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine

N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine (PubChem CID 154929734) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
PubChem CID154929734
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC NameN-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
SMILESCN(Cc1nc(-c2ccc(C(C)(C)C)cc2)n(C)n1)CC1CC1
InChIInChI=1S/C19H28N4/c1-19(2,3)16-10-8-15(9-11-16)18-20-17(21-23(18)5)13-22(4)12-14-6-7-14/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyITIQIURTUHKABJ-UHFFFAOYSA-N
XLogP3.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine?
The IUPAC name of N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine (CID 154929734) is N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine.
What is the SMILES notation for N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine?
The canonical SMILES for N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine is CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)n(C)n1)CC1CC1.
What is the InChIKey of N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine?
The InChIKey is ITIQIURTUHKABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4/c1-19(2,3)16-10-8-15(9-11-16)18-20-17(21-23(18)5)13-22(4)12-14-6-7-14/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine?
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine has a molecular weight of 312.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine is sourced from PubChem (CID 154929734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).