1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole

C19H28N6 — CID 98293218

IUPAC1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole
SMILESCCCCn1nc(C)nc1C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C19H28N6/c1-3-4-5-24-17(22-14(2)23-24)18-7-15-6-16(8-18)10-19(9-15,11-18)25-13-20-12-21-25/h12-13,15-16H,3-11H2,1-2H3/t15-,16-,18?,19?/m0/s1
InChIKeyVKHKDMHEVSTOSY-XYCLOBBJSA-N
MW340.48 g/mol
LogP3.23
Rot. Bonds5

About 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole

1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole (PubChem CID 98293218) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole
PubChem CID98293218
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole
SMILESCCCCn1nc(C)nc1C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C19H28N6/c1-3-4-5-24-17(22-14(2)23-24)18-7-15-6-16(8-18)10-19(9-15,11-18)25-13-20-12-21-25/h12-13,15-16H,3-11H2,1-2H3/t15-,16-,18?,19?/m0/s1
InChIKeyVKHKDMHEVSTOSY-XYCLOBBJSA-N
XLogP3.23
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole?
The IUPAC name of 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole (CID 98293218) is 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole is CCCCn1nc(C)nc1C12C[C@@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole?
The InChIKey is VKHKDMHEVSTOSY-XYCLOBBJSA-N. The full InChI is InChI=1S/C19H28N6/c1-3-4-5-24-17(22-14(2)23-24)18-7-15-6-16(8-18)10-19(9-15,11-18)25-13-20-12-21-25/h12-13,15-16H,3-11H2,1-2H3/t15-,16-,18?,19?/m0/s1.
What are the key properties of 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole?
1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole has a molecular weight of 340.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole is sourced from PubChem (CID 98293218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).