4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole

C12H23N3 — CID 115393954

IUPAC4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1CC(C)C(C)(C)C
InChIInChI=1S/C12H23N3/c1-9(2)15-8-13-14-11(15)7-10(3)12(4,5)6/h8-10H,7H2,1-6H3
InChIKeyRIWPXNMKXNFQDS-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.08
Rot. Bonds3

About 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole

4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole (PubChem CID 115393954) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
PubChem CID115393954
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
SMILESCC(C)n1cnnc1CC(C)C(C)(C)C
InChIInChI=1S/C12H23N3/c1-9(2)15-8-13-14-11(15)7-10(3)12(4,5)6/h8-10H,7H2,1-6H3
InChIKeyRIWPXNMKXNFQDS-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
[4-(3,3-dimethylbutan-2-yl)-1,2,4-triazol-3-yl]methanol
CID 104830695
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
CID 119878824
2-methoxy-3-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-1-amine
CID 103160298
4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695467
2-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 115876465
2,3,5,6-tetrafluoro-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyridin-4-amine
CID 133372907
1-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 115891137
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213654
5-ethyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
CID 72873294
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 120596588
1-(2-methylphenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 75441441

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole (CID 115393954) is 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole is CC(C)n1cnnc1CC(C)C(C)(C)C.
What is the InChIKey of 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole?
The InChIKey is RIWPXNMKXNFQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-9(2)15-8-13-14-11(15)7-10(3)12(4,5)6/h8-10H,7H2,1-6H3.
What are the key properties of 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole?
4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole has a molecular weight of 209.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole is sourced from PubChem (CID 115393954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).