1-(1-adamantyl)-3-chloro-1,2,4-triazole

C12H16ClN3 — CID 660037

IUPAC1-(1-adamantyl)-3-chloro-1,2,4-triazole
SMILESClc1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H16ClN3/c13-11-14-7-16(15-11)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2
InChIKeyXVZCJDUIUBSIKJ-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.86
Rot. Bonds1

About 1-(1-adamantyl)-3-chloro-1,2,4-triazole

1-(1-adamantyl)-3-chloro-1,2,4-triazole (PubChem CID 660037) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-chloro-1,2,4-triazole.

Molecular Properties

Compound Name1-(1-adamantyl)-3-chloro-1,2,4-triazole
PubChem CID660037
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name1-(1-adamantyl)-3-chloro-1,2,4-triazole
SMILESClc1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C12H16ClN3/c13-11-14-7-16(15-11)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2
InChIKeyXVZCJDUIUBSIKJ-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-chloro-1,2,4-triazole?
The IUPAC name of 1-(1-adamantyl)-3-chloro-1,2,4-triazole (CID 660037) is 1-(1-adamantyl)-3-chloro-1,2,4-triazole.
What is the SMILES notation for 1-(1-adamantyl)-3-chloro-1,2,4-triazole?
The canonical SMILES for 1-(1-adamantyl)-3-chloro-1,2,4-triazole is Clc1ncn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-chloro-1,2,4-triazole?
The InChIKey is XVZCJDUIUBSIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c13-11-14-7-16(15-11)12-4-8-1-9(5-12)3-10(2-8)6-12/h7-10H,1-6H2.
What are the key properties of 1-(1-adamantyl)-3-chloro-1,2,4-triazole?
1-(1-adamantyl)-3-chloro-1,2,4-triazole has a molecular weight of 237.73 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-chloro-1,2,4-triazole is sourced from PubChem (CID 660037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).