5-propan-2-yl-1H-1,2,4-triazole

C15H27N9 — CID 165097993

IUPAC5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1
InChIInChI=1S/3C5H9N3/c3*1-4(2)5-6-3-7-8-5/h3*3-4H,1-2H3,(H,6,7,8)
InChIKeyXVLGEYHUUTWUCV-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.78
Rot. Bonds3

About 5-propan-2-yl-1H-1,2,4-triazole

5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 165097993) has the molecular formula C15H27N9 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-1H-1,2,4-triazole
PubChem CID165097993
Molecular FormulaC15H27N9
Molecular Weight333.44 g/mol
Exact Mass333.24
IUPAC Name5-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1
InChIInChI=1S/3C5H9N3/c3*1-4(2)5-6-3-7-8-5/h3*3-4H,1-2H3,(H,6,7,8)
InChIKeyXVLGEYHUUTWUCV-UHFFFAOYSA-N
XLogP2.78
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694
2-(1H-1,2,4-triazol-5-yl)propanal
CID 23285057
5-[1-(2-propan-2-yl-1H-imidazol-5-yl)propan-2-yl]-1H-1,2,4-triazole
CID 174154504
(1S)-N,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 89012683
5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
[2-methyl-1-(1H-1,2,4-triazol-5-yl)propyl]hydrazine
CID 105230450
5-(1-chloropropyl)-1H-1,2,4-triazole
CID 67571292
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
3-(1H-1,2,4-triazol-5-yl)butanoic acid
CID 83389337
2-(1H-1,2,4-triazol-5-yl)butan-1-amine
CID 56973910

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-1H-1,2,4-triazole (CID 165097993) is 5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-1H-1,2,4-triazole is CC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1.CC(C)c1ncn[nH]1.
What is the InChIKey of 5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is XVLGEYHUUTWUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H9N3/c3*1-4(2)5-6-3-7-8-5/h3*3-4H,1-2H3,(H,6,7,8).
What are the key properties of 5-propan-2-yl-1H-1,2,4-triazole?
5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 333.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 165097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).