4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole

C15H17N3 — CID 171623213

IUPAC4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
SMILESCn1cnnc1C1(c2ccccc2)CC2(CC2)C1
InChIInChI=1S/C15H17N3/c1-18-11-16-17-13(18)15(9-14(10-15)7-8-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyJXSHKALWCWLQGG-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.68
Rot. Bonds2

About 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole

4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole (PubChem CID 171623213) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
PubChem CID171623213
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole
SMILESCn1cnnc1C1(c2ccccc2)CC2(CC2)C1
InChIInChI=1S/C15H17N3/c1-18-11-16-17-13(18)15(9-14(10-15)7-8-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyJXSHKALWCWLQGG-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)cyclopropyl]aniline
CID 175734591
3-[1-(3-bromophenyl)-3-fluoro-3-methylcyclobutyl]-4-methyl-1,2,4-triazole
CID 167506209
3-[1-(3-bromophenyl)cyclobutyl]-4-methyl-1,2,4-triazole
CID 168835245
6-isocyano-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171752846
[4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-7-oxopyrrolo[2,3-c]pyridin-1-yl] thiohypofluorite
CID 170737033
4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-phenylpiperidine
CID 62710402
3-(3-aminophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 167186273
1-[4-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]piperazine
CID 59216169
4-chloro-3-fluoro-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-2-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171623193
6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079866
2-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-cyclopropyl-6-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 170737261
N,4-dimethyl-N-phenyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-amine
CID 59216089

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole (CID 171623213) is 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole is Cn1cnnc1C1(c2ccccc2)CC2(CC2)C1.
What is the InChIKey of 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole?
The InChIKey is JXSHKALWCWLQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-18-11-16-17-13(18)15(9-14(10-15)7-8-14)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole?
4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole has a molecular weight of 239.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-phenylspiro[2.3]hexan-5-yl)-1,2,4-triazole is sourced from PubChem (CID 171623213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).