2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide

C14H16ClN5 — CID 169366369

IUPAC2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C14H16ClN5/c15-9-12(16)17-11-5-3-4-10(8-11)14-19-18-13-6-1-2-7-20(13)14/h3-5,8H,1-2,6-7,9H2,(H2,16,17)
InChIKeyHXUJJMHVFDBTQH-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide

2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide (PubChem CID 169366369) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide
PubChem CID169366369
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C14H16ClN5/c15-9-12(16)17-11-5-3-4-10(8-11)14-19-18-13-6-1-2-7-20(13)14/h3-5,8H,1-2,6-7,9H2,(H2,16,17)
InChIKeyHXUJJMHVFDBTQH-UHFFFAOYSA-N
XLogP2.51
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]iminomethyl]phenol
CID 135595910
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
3-(3-ethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603836
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol
CID 168597290
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide (CID 169366369) is 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide is N/C(CCl)=N/c1cccc(-c2nnc3n2CCCC3)c1.
What is the InChIKey of 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide?
The InChIKey is HXUJJMHVFDBTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c15-9-12(16)17-11-5-3-4-10(8-11)14-19-18-13-6-1-2-7-20(13)14/h3-5,8H,1-2,6-7,9H2,(H2,16,17).
What are the key properties of 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide?
2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide has a molecular weight of 289.77 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169366369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).