3,5-bis(2-methylpropyl)-1H-1,2,4-triazole

C10H19N3 — CID 66487039

IUPAC3,5-bis(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1n[nH]c(CC(C)C)n1
InChIInChI=1S/C10H19N3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12,13)
InChIKeySMGRSBDBQJLMGP-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.20
Rot. Bonds4

About 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole

3,5-bis(2-methylpropyl)-1H-1,2,4-triazole (PubChem CID 66487039) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(2-methylpropyl)-1H-1,2,4-triazole
PubChem CID66487039
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3,5-bis(2-methylpropyl)-1H-1,2,4-triazole
SMILESCC(C)Cc1n[nH]c(CC(C)C)n1
InChIInChI=1S/C10H19N3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12,13)
InChIKeySMGRSBDBQJLMGP-UHFFFAOYSA-N
XLogP2.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole (CID 66487039) is 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole is CC(C)Cc1n[nH]c(CC(C)C)n1.
What is the InChIKey of 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole?
The InChIKey is SMGRSBDBQJLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-7(2)5-9-11-10(13-12-9)6-8(3)4/h7-8H,5-6H2,1-4H3,(H,11,12,13).
What are the key properties of 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole?
3,5-bis(2-methylpropyl)-1H-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methylpropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66487039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).