5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole

C12H13N3 — CID 62879883

IUPAC5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
SMILESCc1nc(C2(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C12H13N3/c1-9-13-11(15-14-9)12(7-8-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14,15)
InChIKeyRTJZDOFNCFSIFY-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.19
Rot. Bonds2

About 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole

5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole (PubChem CID 62879883) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
PubChem CID62879883
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole
SMILESCc1nc(C2(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C12H13N3/c1-9-13-11(15-14-9)12(7-8-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14,15)
InChIKeyRTJZDOFNCFSIFY-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole (CID 62879883) is 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole is Cc1nc(C2(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole?
The InChIKey is RTJZDOFNCFSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9-13-11(15-14-9)12(7-8-12)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14,15).
What are the key properties of 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole?
5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole has a molecular weight of 199.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazole is sourced from PubChem (CID 62879883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).