3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole

C17H26ClN3 — CID 115397576

IUPAC3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26ClN3/c1-11(2)21-15(19-20-16(21)10-18)9-17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10H2,1-2H3
InChIKeyHFYTZANBJRFGHZ-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.36
Rot. Bonds4

About 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole

3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397576) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397576
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26ClN3/c1-11(2)21-15(19-20-16(21)10-18)9-17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10H2,1-2H3
InChIKeyHFYTZANBJRFGHZ-UHFFFAOYSA-N
XLogP4.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-adamantylmethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390124
3-(1-adamantylmethyl)-5-(bromomethyl)-4-ethyl-1,2,4-triazole
CID 115399504
3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
CID 115397580
[5-(1-adamantylmethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 115944058
3-(1-adamantylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59656128
2-(1-adamantylmethyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79986630
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
3-(1-adamantylmethyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17303519
5-(1-adamantylmethyl)-3-chloro-1,2,4-oxadiazole
CID 112571971
1-(1-adamantylmethyl)-5-propan-2-yltriazol-4-amine
CID 79536580
[5-(1-adamantylmethyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 79987304
1-(1-adamantyl)propan-2-ol
CID 5154050

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole (CID 115397576) is 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CCl)nnc1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is HFYTZANBJRFGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-11(2)21-15(19-20-16(21)10-18)9-17-6-12-3-13(7-17)5-14(4-12)8-17/h11-14H,3-10H2,1-2H3.
What are the key properties of 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole?
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 307.87 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).