cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid

C19H20N4O2 — CID 68636729

IUPACcyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(-c2ncn[nH]2)cc1.NC1CC1
InChIInChI=1S/C16H13N3O2.C3H7N/c1-10-2-3-13(16(20)21)8-14(10)11-4-6-12(7-5-11)15-17-9-18-19-15;4-3-1-2-3/h2-9H,1H3,(H,20,21)(H,17,18,19);3H,1-2,4H2
InChIKeyFOCIIPIETGYFAJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.25
Rot. Bonds3

About cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid

cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid (PubChem CID 68636729) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Namecyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid
PubChem CID68636729
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Namecyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(-c2ncn[nH]2)cc1.NC1CC1
InChIInChI=1S/C16H13N3O2.C3H7N/c1-10-2-3-13(16(20)21)8-14(10)11-4-6-12(7-5-11)15-17-9-18-19-15;4-3-1-2-3/h2-9H,1H3,(H,20,21)(H,17,18,19);3H,1-2,4H2
InChIKeyFOCIIPIETGYFAJ-UHFFFAOYSA-N
XLogP3.25
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
(2,4-dimethylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 86796972
4-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzoic acid
CID 146521368
4-methyl-3-quinazolin-6-ylbenzoic acid
CID 58829177
[3-(2-aminoethyl)piperidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone;hydrochloride
CID 154891370
5-(3-iodo-4-methylphenyl)-1H-1,2,4-triazole
CID 58170519
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
(2-tert-butyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 169422318
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-(4-butan-2-ylphenyl)-4-methylbenzoic acid
CID 81476320

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid?
The IUPAC name of cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid (CID 68636729) is cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid.
What is the SMILES notation for cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid?
The canonical SMILES for cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(-c2ncn[nH]2)cc1.NC1CC1.
What is the InChIKey of cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid?
The InChIKey is FOCIIPIETGYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2.C3H7N/c1-10-2-3-13(16(20)21)8-14(10)11-4-6-12(7-5-11)15-17-9-18-19-15;4-3-1-2-3/h2-9H,1H3,(H,20,21)(H,17,18,19);3H,1-2,4H2.
What are the key properties of cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid?
cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid has a molecular weight of 336.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;4-methyl-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 68636729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).