N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline

C17H13ClN4 — CID 99577756

IUPACN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cn(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C17H13ClN4/c1-2-13-4-3-5-15(10-13)19-11-16-12-22(21-20-16)17-8-6-14(18)7-9-17/h1,3-10,12,19H,11H2
InChIKeyGLJAIRYKHQWBEL-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.51
Rot. Bonds4

About N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline

N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline (PubChem CID 99577756) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline
PubChem CID99577756
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC NameN-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NCc2cn(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C17H13ClN4/c1-2-13-4-3-5-15(10-13)19-11-16-12-22(21-20-16)17-8-6-14(18)7-9-17/h1,3-10,12,19H,11H2
InChIKeyGLJAIRYKHQWBEL-UHFFFAOYSA-N
XLogP3.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
4-[5-(4-Chlorophenyl)triazol-1-yl]aniline
CID 3683814
2-(1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)aniline
CID 44565142
[1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 168283142
3-[5-(4-Chlorophenyl)triazol-1-yl]aniline
CID 2360931
1-(4-Chlorophenyl)-5-phenyltriazole
CID 13024880
1-(4-Chlorophenyl)-4-phenyl-1H-1,2,3-triazole
CID 16664256
2-(1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)-N-(3,4-difluorobenzyl)aniline
CID 44564651
1-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-2,3-dihydroindole
CID 155531907
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]cyclohexanamine
CID 156015281
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1-phenylmethanamine
CID 156016850
2-N-[(4-chlorophenyl)methyl]-1-N-ethyl-3-(4-phenyltriazol-1-yl)propane-1,2-diamine
CID 162644267

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline?
The IUPAC name of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline (CID 99577756) is N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline.
What is the SMILES notation for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline?
The canonical SMILES for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline is C#Cc1cccc(NCc2cn(-c3ccc(Cl)cc3)nn2)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline?
The InChIKey is GLJAIRYKHQWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-2-13-4-3-5-15(10-13)19-11-16-12-22(21-20-16)17-8-6-14(18)7-9-17/h1,3-10,12,19H,11H2.
What are the key properties of N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline?
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline has a molecular weight of 308.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-3-ethynylaniline is sourced from PubChem (CID 99577756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).