2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C11H14N6O3 — CID 115287982

IUPAC2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCc1nc(C(=O)NC(C(=O)O)c2cnn(C)c2)n[nH]1
InChIInChI=1S/C11H14N6O3/c1-3-7-13-9(16-15-7)10(18)14-8(11(19)20)6-4-12-17(2)5-6/h4-5,8H,3H2,1-2H3,(H,14,18)(H,19,20)(H,13,15,16)
InChIKeyLKCWNJBXKGCLDU-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.34
Rot. Bonds5

About 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115287982) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115287982
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCc1nc(C(=O)NC(C(=O)O)c2cnn(C)c2)n[nH]1
InChIInChI=1S/C11H14N6O3/c1-3-7-13-9(16-15-7)10(18)14-8(11(19)20)6-4-12-17(2)5-6/h4-5,8H,3H2,1-2H3,(H,14,18)(H,19,20)(H,13,15,16)
InChIKeyLKCWNJBXKGCLDU-UHFFFAOYSA-N
XLogP-0.34
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)amino]acetic acid
CID 115288116
2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288223
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289072
2-[(4-ethylpiperidine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288700
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
2-[(5-fluoropyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 104638368
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288203
2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288096

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115287982) is 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is CCc1nc(C(=O)NC(C(=O)O)c2cnn(C)c2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is LKCWNJBXKGCLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-3-7-13-9(16-15-7)10(18)14-8(11(19)20)6-4-12-17(2)5-6/h4-5,8H,3H2,1-2H3,(H,14,18)(H,19,20)(H,13,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 278.27 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115287982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).