(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol

C12H16ClN3O — CID 709729

IUPAC(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
SMILESOC12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C12H16ClN3O/c13-10-14-7-16(15-10)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h7-9,17H,1-6H2/t8-,9+,11?,12?
InChIKeyNVQCMQJHJUGJIV-LRSDLPTKSA-N
MW253.73 g/mol
LogP1.97
Rot. Bonds1

About (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol

(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol (PubChem CID 709729) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
PubChem CID709729
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
SMILESOC12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C12H16ClN3O/c13-10-14-7-16(15-10)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h7-9,17H,1-6H2/t8-,9+,11?,12?
InChIKeyNVQCMQJHJUGJIV-LRSDLPTKSA-N
XLogP1.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol?
The IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol (CID 709729) is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol is OC12C[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)adamantan-1-ol?
The InChIKey is NVQCMQJHJUGJIV-LRSDLPTKSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-14-7-16(15-10)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h7-9,17H,1-6H2/t8-,9+,11?,12?.
What are the key properties of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol?
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol has a molecular weight of 253.73 g/mol, XLogP of 1.97, 1 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)adamantan-1-ol is sourced from PubChem (CID 709729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).