4-ethyl-3-pentan-2-yl-1,2,4-triazole

C9H17N3 — CID 115394788

IUPAC4-ethyl-3-pentan-2-yl-1,2,4-triazole
SMILESCCCC(C)c1nncn1CC
InChIInChI=1S/C9H17N3/c1-4-6-8(3)9-11-10-7-12(9)5-2/h7-8H,4-6H2,1-3H3
InChIKeyDASWKNVLUHOXMM-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.20
Rot. Bonds4

About 4-ethyl-3-pentan-2-yl-1,2,4-triazole

4-ethyl-3-pentan-2-yl-1,2,4-triazole (PubChem CID 115394788) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-ethyl-3-pentan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-pentan-2-yl-1,2,4-triazole
PubChem CID115394788
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-ethyl-3-pentan-2-yl-1,2,4-triazole
SMILESCCCC(C)c1nncn1CC
InChIInChI=1S/C9H17N3/c1-4-6-8(3)9-11-10-7-12(9)5-2/h7-8H,4-6H2,1-3H3
InChIKeyDASWKNVLUHOXMM-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-heptan-4-yl-1,2,4-triazole
CID 82995973
4-(2-methoxyethyl)-3-pentan-2-yl-1,2,4-triazole
CID 115393656
4-ethyl-3-(1-methylsulfonylethyl)-1,2,4-triazole
CID 104523037
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)propanoate
CID 79472412
(1R)-1-(4-ethyl-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
CID 104910672
(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)butan-1-amine
CID 94552688
2-(4-ethyl-1,2,4-triazol-3-yl)-2-methoxyethanamine
CID 106110826
(S)-(4-ethyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 94552562
1-(4-propyl-1,2,4-triazol-3-yl)ethanamine;dihydrochloride
CID 47000737
1-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 62709894
1-(4-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 62692789
4-(4-ethyl-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
CID 82014118

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-pentan-2-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-pentan-2-yl-1,2,4-triazole (CID 115394788) is 4-ethyl-3-pentan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-pentan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-pentan-2-yl-1,2,4-triazole is CCCC(C)c1nncn1CC.
What is the InChIKey of 4-ethyl-3-pentan-2-yl-1,2,4-triazole?
The InChIKey is DASWKNVLUHOXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-6-8(3)9-11-10-7-12(9)5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-3-pentan-2-yl-1,2,4-triazole?
4-ethyl-3-pentan-2-yl-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-pentan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115394788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).