3-pentan-2-yl-5-propyl-1H-1,2,4-triazole

C10H19N3 — CID 61336337

IUPAC3-pentan-2-yl-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(C)CCC)n[nH]1
InChIInChI=1S/C10H19N3/c1-4-6-8(3)10-11-9(7-5-2)12-13-10/h8H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyHZSMPXRHYAEIHW-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.66
Rot. Bonds5

About 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole

3-pentan-2-yl-5-propyl-1H-1,2,4-triazole (PubChem CID 61336337) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-pentan-2-yl-5-propyl-1H-1,2,4-triazole
PubChem CID61336337
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name3-pentan-2-yl-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(C(C)CCC)n[nH]1
InChIInChI=1S/C10H19N3/c1-4-6-8(3)10-11-9(7-5-2)12-13-10/h8H,4-7H2,1-3H3,(H,11,12,13)
InChIKeyHZSMPXRHYAEIHW-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole (CID 61336337) is 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole is CCCc1nc(C(C)CCC)n[nH]1.
What is the InChIKey of 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole?
The InChIKey is HZSMPXRHYAEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-4-6-8(3)10-11-9(7-5-2)12-13-10/h8H,4-7H2,1-3H3,(H,11,12,13).
What are the key properties of 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole?
3-pentan-2-yl-5-propyl-1H-1,2,4-triazole has a molecular weight of 181.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 61336337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).