ethane;3-(1,2,4-triazol-1-yl)benzoic acid

C11H13N3O2 — CID 168912092

IUPACethane;3-(1,2,4-triazol-1-yl)benzoic acid
SMILESCC.O=C(O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C9H7N3O2.C2H6/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12;1-2/h1-6H,(H,13,14);1-2H3
InChIKeyIXFARVIIVVMXKV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.99
Rot. Bonds2

About ethane;3-(1,2,4-triazol-1-yl)benzoic acid

ethane;3-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 168912092) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethane;3-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Nameethane;3-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID168912092
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethane;3-(1,2,4-triazol-1-yl)benzoic acid
SMILESCC.O=C(O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C9H7N3O2.C2H6/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12;1-2/h1-6H,(H,13,14);1-2H3
InChIKeyIXFARVIIVVMXKV-UHFFFAOYSA-N
XLogP1.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 753608
3-[5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazol-1-yl]benzoic Acid
CID 1615170
3-Nitro-4-(1H-1,2,4-triazol-1-yl)benzoic acid
CID 2060096
4-(1H-1,2,4-Triazol-1-yl)benzoic acid
CID 736531
4-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid
CID 674161
methyl 3-fluoro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate
CID 3789519
3-(5-Ethylsulfanyltetrazol-1-yl)benzoic acid
CID 713658
Methyl 3-(1H-tetrazol-1-yl)benzoate
CID 830989
3-(5-Methyl-1H-tetrazol-1-yl)benzoic acid
CID 3155250
3-(1H-tetrazol-1-yl)benzoic acid
CID 750220
2-[4-(4H-1,2,4-triazol-4-yl)phenyl]acetic acid
CID 20474283
2-[(1H-1,2,4-triazol-1-yl)methyl]benzoic acid
CID 3159712

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of ethane;3-(1,2,4-triazol-1-yl)benzoic acid (CID 168912092) is ethane;3-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for ethane;3-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for ethane;3-(1,2,4-triazol-1-yl)benzoic acid is CC.O=C(O)c1cccc(-n2cncn2)c1.
What is the InChIKey of ethane;3-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is IXFARVIIVVMXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2.C2H6/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12;1-2/h1-6H,(H,13,14);1-2H3.
What are the key properties of ethane;3-(1,2,4-triazol-1-yl)benzoic acid?
ethane;3-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 168912092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).