N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline

C18H19N5 — CID 167890883

IUPACN-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1cc(NCc2ccc(N3CCC3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H19N5/c1-3-15(18-20-13-21-22-18)11-16(4-1)19-12-14-5-7-17(8-6-14)23-9-2-10-23/h1,3-8,11,13,19H,2,9-10,12H2,(H,20,21,22)
InChIKeyVRBRRCMFDFUNJJ-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.29
Rot. Bonds5

About N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline

N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 167890883) has the molecular formula C18H19N5 and a molecular weight of 305.39 g/mol. Its IUPAC name is N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID167890883
Molecular FormulaC18H19N5
Molecular Weight305.39 g/mol
Exact Mass305.16
IUPAC NameN-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1cc(NCc2ccc(N3CCC3)cc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H19N5/c1-3-15(18-20-13-21-22-18)11-16(4-1)19-12-14-5-7-17(8-6-14)23-9-2-10-23/h1,3-8,11,13,19H,2,9-10,12H2,(H,20,21,22)
InChIKeyVRBRRCMFDFUNJJ-UHFFFAOYSA-N
XLogP3.29
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]benzoate
CID 86815500
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165
N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
CID 75388942
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058
5-morpholin-4-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-3-carboxamide
CID 138989510
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
4-[(3-pyrrolidin-1-ylanilino)methyl]benzonitrile
CID 60942190
N-(pyrimidin-4-ylmethyl)-3-pyrrolidin-1-ylaniline
CID 62747482
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745309
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 111426908

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline (CID 167890883) is N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline is c1cc(NCc2ccc(N3CCC3)cc2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is VRBRRCMFDFUNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c1-3-15(18-20-13-21-22-18)11-16(4-1)19-12-14-5-7-17(8-6-14)23-9-2-10-23/h1,3-8,11,13,19H,2,9-10,12H2,(H,20,21,22).
What are the key properties of N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline?
N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 305.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azetidin-1-yl)phenyl]methyl]-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 167890883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).