2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid

C18H24N4O3 — CID 119350150

IUPAC2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
SMILESCCCc1c(C(=O)NCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N4O3/c1-5-6-14-16(17(25)19-11-15(23)24)20-21-22(14)13-9-7-12(8-10-13)18(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyBNCMYDNYDCXASN-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.33
Rot. Bonds6

About 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid

2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid (PubChem CID 119350150) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
PubChem CID119350150
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid
SMILESCCCc1c(C(=O)NCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H24N4O3/c1-5-6-14-16(17(25)19-11-15(23)24)20-21-22(14)13-9-7-12(8-10-13)18(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyBNCMYDNYDCXASN-UHFFFAOYSA-N
XLogP2.33
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
CID 119352643
1-(4-tert-butylphenyl)-N-methylsulfonyl-5-propyltriazole-4-carboxamide
CID 146154861
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400420
1-(4-methoxyphenyl)-N,5-dipropyltriazole-4-carboxamide
CID 17015604
N-cyclopropyl-1-[4-(cyclopropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68513644
N-(2-fluorophenyl)-1-phenyl-5-propyltriazole-4-carboxamide
CID 17015504
N-cyclopropyl-1-[4-(3-phenylpropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68519299
2-methyl-1-(1-phenyl-5-propyltriazol-4-yl)propan-1-one
CID 118564531
1-phenyl-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
CID 17015603
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
N-cyclopropyl-5-propyl-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]triazole-4-carboxamide
CID 86629791

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid (CID 119350150) is 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid is CCCc1c(C(=O)NCC(=O)O)nnn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid?
The InChIKey is BNCMYDNYDCXASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-5-6-14-16(17(25)19-11-15(23)24)20-21-22(14)13-9-7-12(8-10-13)18(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,19,25)(H,23,24).
What are the key properties of 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid?
2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid has a molecular weight of 344.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 119350150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).