3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline

C15H17N5 — CID 176754406

IUPAC3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(N)c2)C1
InChIInChI=1S/C15H17N5/c1-17-13-7-15(8-13,9-14-19-18-10-20(14)2)11-4-3-5-12(16)6-11/h3-6,10,13H,7-9,16H2,2H3
InChIKeyYWBPMRNYEBOSES-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.96
Rot. Bonds3

About 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline

3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline (PubChem CID 176754406) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline.

Molecular Properties

Compound Name3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline
PubChem CID176754406
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline
SMILES[C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(N)c2)C1
InChIInChI=1S/C15H17N5/c1-17-13-7-15(8-13,9-14-19-18-10-20(14)2)11-4-3-5-12(16)6-11/h3-6,10,13H,7-9,16H2,2H3
InChIKeyYWBPMRNYEBOSES-UHFFFAOYSA-N
XLogP1.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl] carbamate
CID 155190714
3-chloro-6-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 176754385
7-formyl-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine-5-carboxamide
CID 176754425
N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
CID 139361012
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]formamide
CID 169179205
3-(3-aminophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutan-1-ol
CID 167186273
4-[[(3,3-difluorocyclohexyl)methylamino]methyl]-N-[3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
CID 176754464
6-[[(3R)-3-isocyanopyrrolidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753644
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
CID 171753484
2-(2-methylpyrazol-3-yl)-5-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-1,3,4-thiadiazole
CID 166557351
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907

Frequently Asked Questions

What is the IUPAC name of 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline?
The IUPAC name of 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline (CID 176754406) is 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline.
What is the SMILES notation for 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline?
The canonical SMILES for 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline is [C-]#[N+]C1CC(Cc2nncn2C)(c2cccc(N)c2)C1.
What is the InChIKey of 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline?
The InChIKey is YWBPMRNYEBOSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-17-13-7-15(8-13,9-14-19-18-10-20(14)2)11-4-3-5-12(16)6-11/h3-6,10,13H,7-9,16H2,2H3.
What are the key properties of 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline?
3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline has a molecular weight of 267.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-isocyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]aniline is sourced from PubChem (CID 176754406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).