5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C17H15N5O5 — CID 90945579

IUPAC5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1
InChIInChI=1S/C17H15N5O5/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22/h3-9H,1-2H3,(H,19,23)(H,24,25)/t9-/m1/s1
InChIKeyAVHYZNWUQLHQCE-SECBINFHSA-N
MW369.34 g/mol
LogP1.10
Rot. Bonds5

About 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 90945579) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID90945579
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1
InChIInChI=1S/C17H15N5O5/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22/h3-9H,1-2H3,(H,19,23)(H,24,25)/t9-/m1/s1
InChIKeyAVHYZNWUQLHQCE-SECBINFHSA-N
XLogP1.10
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 158486446
4-[(1S)-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
CID 91551879
3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 158240307
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
5-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-3-hydroxytriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 136626441
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
7-[[(1R)-2-amino-1-(4-methoxycarbonylphenyl)-2-oxoethyl]carbamoyl]-2-hydroxyimidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91397983
methyl 4-[(1S)-1-[(5-chloro-2-phenoxypyridine-3-carbonyl)amino]ethyl]benzoate
CID 69417840
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
CID 58916770

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 90945579) is 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1.
What is the InChIKey of 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is AVHYZNWUQLHQCE-SECBINFHSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22/h3-9H,1-2H3,(H,19,23)(H,24,25)/t9-/m1/s1.
What are the key properties of 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 90945579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).