4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole

C15H22ClN3 — CID 63383989

IUPAC4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22ClN3/c1-9(2)13-17-18-14(16)19(13)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3
InChIKeyKQCCYFUEWMWXTK-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.98
Rot. Bonds2

About 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole

4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole (PubChem CID 63383989) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole
PubChem CID63383989
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22ClN3/c1-9(2)13-17-18-14(16)19(13)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3
InChIKeyKQCCYFUEWMWXTK-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)-3-methylthiolane 1,1-dioxide
CID 63389628
3-chloro-4-cyclobutyl-5-propan-2-yl-1,2,4-triazole
CID 63385303
3-chloro-4-(3,3-dimethylbutan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 104830085
2-(1-adamantyl)-4,6-dichloro-5-propan-2-ylpyrimidine
CID 63612335
1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole
CID 103084387
3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole
CID 130921340
3-(1-adamantyl)-4-propan-2-yl-1,2,4-triazole
CID 115393869
3-chloro-4-(3-methylpentan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 63385076
2-(1-adamantyl)-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 6622978
3-chloro-4-(2,6-dichlorophenyl)-5-propan-2-yl-1,2,4-triazole
CID 65499865
2-(1-adamantyl)-4-chloro-5-(4-propan-2-ylanilino)pyridazin-3-one
CID 7372607
1-[(1R)-1-chloroethyl]adamantane
CID 94672919

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole (CID 63383989) is 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole?
The InChIKey is KQCCYFUEWMWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-9(2)13-17-18-14(16)19(13)15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole?
4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole has a molecular weight of 279.81 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3-chloro-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63383989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).