4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole

C13H27N3 — CID 69384712

IUPAC4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
SMILESCCCCN1C=NN(CCC)C1C(C)(C)C
InChIInChI=1S/C13H27N3/c1-6-8-10-15-11-14-16(9-7-2)12(15)13(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyAREYTQNIQIQNFX-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.13
Rot. Bonds5

About 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole

4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole (PubChem CID 69384712) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
PubChem CID69384712
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
SMILESCCCCN1C=NN(CCC)C1C(C)(C)C
InChIInChI=1S/C13H27N3/c1-6-8-10-15-11-14-16(9-7-2)12(15)13(3,4)5/h11-12H,6-10H2,1-5H3
InChIKeyAREYTQNIQIQNFX-UHFFFAOYSA-N
XLogP3.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253
4-(2-methylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87804078
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole (CID 69384712) is 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole is CCCCN1C=NN(CCC)C1C(C)(C)C.
What is the InChIKey of 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole?
The InChIKey is AREYTQNIQIQNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-6-8-10-15-11-14-16(9-7-2)12(15)13(3,4)5/h11-12H,6-10H2,1-5H3.
What are the key properties of 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole?
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole has a molecular weight of 225.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69384712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).