3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

C16H16N6 — CID 167810909

IUPAC3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(-n2cc(-c3nc(N4CC5CC5C4)n[nH]3)cn2)cc1
InChIInChI=1S/C16H16N6/c1-2-4-14(5-3-1)22-10-13(7-17-22)15-18-16(20-19-15)21-8-11-6-12(11)9-21/h1-5,7,10-12H,6,8-9H2,(H,18,19,20)
InChIKeySWKKLUSNCMZRLS-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.11
Rot. Bonds3

About 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 167810909) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID167810909
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESc1ccc(-n2cc(-c3nc(N4CC5CC5C4)n[nH]3)cn2)cc1
InChIInChI=1S/C16H16N6/c1-2-4-14(5-3-1)22-10-13(7-17-22)15-18-16(20-19-15)21-8-11-6-12(11)9-21/h1-5,7,10-12H,6,8-9H2,(H,18,19,20)
InChIKeySWKKLUSNCMZRLS-UHFFFAOYSA-N
XLogP2.11
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610142
(3S)-3-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102798174
2-(1-phenylpyrazol-4-yl)-1H-imidazole-5-carboxylic acid
CID 62251348
4-methyl-1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102799092
4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3-oxazole
CID 167832100
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296
2-(1-phenylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 115403214
1-[4-(1-phenylpyrazol-4-yl)-1,3,5-triazin-2-yl]-1,4-diazepane
CID 167843757
5-(difluoromethyl)-3-fluoro-1H-pyrazole;1,4-diphenylpyrazole
CID 175581011
5-[1-(1-phenylpyrazol-4-yl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 81451490
4-(1-phenylpyrazol-4-yl)-2-pyridin-2-ylpyrimidine
CID 67958989

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (CID 167810909) is 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is c1ccc(-n2cc(-c3nc(N4CC5CC5C4)n[nH]3)cn2)cc1.
What is the InChIKey of 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SWKKLUSNCMZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-2-4-14(5-3-1)22-10-13(7-17-22)15-18-16(20-19-15)21-8-11-6-12(11)9-21/h1-5,7,10-12H,6,8-9H2,(H,18,19,20).
What are the key properties of 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 292.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167810909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).