(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

C13H16ClN3O2 — CID 725936

IUPAC(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C13H16ClN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?
InChIKeySEWAAGVSSSBDQV-RFZWMSCOSA-N
MW281.74 g/mol
LogP2.31
Rot. Bonds2

About (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (PubChem CID 725936) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
PubChem CID725936
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C13H16ClN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?
InChIKeySEWAAGVSSSBDQV-RFZWMSCOSA-N
XLogP2.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-chloro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 9549159
(3-[1,2,4]Triazol-1-yl-adamantan-1-yl)-acetic acid
CID 3452374
3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601625
(1r,3s,5R,7S)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 2856977
3-(3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
CID 601626
3-(3-Methyl-[1,2,4]triazol-1-yl)-adamantane-1-carboxylic acid
CID 3163328
3-(3-Bromo-1H-1,2,4-triazol-1-yl)tricyclo(3.3.1.13,7)decane-1-carboxylic acid
CID 601624
methyl 3-(3-nitro-1H-1,2,4-triazol-1-yl)-1-adamantanecarboxylate
CID 5335723
3-(1,2,4-Triazol-1-yl)adamantane-1-carboxylate
CID 78432947
3-(3-Bromo-[1,2,4]triazol-1-YL)-adamantane-1-carboxylic acid
CID 726903
(8S,5R)-3-(1,2,4-triazolyl)adamantanecarboxylic acid
CID 1221666
3-(3-Chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylate
CID 3549005

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CID 725936) is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is O=C(O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The InChIKey is SEWAAGVSSSBDQV-RFZWMSCOSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-11-15-7-17(16-11)13-4-8-1-9(5-13)3-12(2-8,6-13)10(18)19/h7-9H,1-6H2,(H,18,19)/t8-,9+,12?,13?.
What are the key properties of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is sourced from PubChem (CID 725936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).