2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid

C15H19ClN4O2 — CID 75203052

IUPAC2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cc(Cl)ccc1Nc1cn[nH]n1)C(=O)O
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)11(14(21)22)7-9-6-10(16)4-5-12(9)18-13-8-17-20-19-13/h4-6,8,11H,7H2,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyNWTIWYZLOSHJQS-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.49
Rot. Bonds5

About 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid

2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 75203052) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid
PubChem CID75203052
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cc(Cl)ccc1Nc1cn[nH]n1)C(=O)O
InChIInChI=1S/C15H19ClN4O2/c1-15(2,3)11(14(21)22)7-9-6-10(16)4-5-12(9)18-13-8-17-20-19-13/h4-6,8,11H,7H2,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyNWTIWYZLOSHJQS-UHFFFAOYSA-N
XLogP3.49
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid (CID 75203052) is 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1cc(Cl)ccc1Nc1cn[nH]n1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid?
The InChIKey is NWTIWYZLOSHJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-15(2,3)11(14(21)22)7-9-6-10(16)4-5-12(9)18-13-8-17-20-19-13/h4-6,8,11H,7H2,1-3H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid?
2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 322.80 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2H-triazol-4-ylamino)phenyl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 75203052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).