4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid

C20H20N4O2 — CID 122034028

IUPAC4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(-n3cncn3)cc2)C2CC2)cc1
InChIInChI=1S/C20H20N4O2/c25-20(26)17-5-1-15(2-6-17)11-23(18-9-10-18)12-16-3-7-19(8-4-16)24-14-21-13-22-24/h1-8,13-14,18H,9-12H2,(H,25,26)
InChIKeyIWTNBMXMSHTGMQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.13
Rot. Bonds7

About 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid

4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid (PubChem CID 122034028) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
PubChem CID122034028
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(Cc2ccc(-n3cncn3)cc2)C2CC2)cc1
InChIInChI=1S/C20H20N4O2/c25-20(26)17-5-1-15(2-6-17)11-23(18-9-10-18)12-16-3-7-19(8-4-16)24-14-21-13-22-24/h1-8,13-14,18H,9-12H2,(H,25,26)
InChIKeyIWTNBMXMSHTGMQ-UHFFFAOYSA-N
XLogP3.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-(piperidin-4-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 120852140
1-methyl-N-(2-phenylethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-amine
CID 46998495
N-cyclopropyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanesulfonamide
CID 100749942
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[4-[2-(4-methoxyphenyl)ethyl-methylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285036
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
3-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 60840230
2-[cyclopropyl(ethyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 97099231
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 33304479
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285087

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid (CID 122034028) is 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CN(Cc2ccc(-n3cncn3)cc2)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid?
The InChIKey is IWTNBMXMSHTGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(26)17-5-1-15(2-6-17)11-23(18-9-10-18)12-16-3-7-19(8-4-16)24-14-21-13-22-24/h1-8,13-14,18H,9-12H2,(H,25,26).
What are the key properties of 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid?
4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).