2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

C24H26Cl2N8O — CID 165088170

IUPAC2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESClc1ncccc1Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O.C12H13ClN4/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;13-12-10(2-1-5-14-12)6-11-8-17(16-15-11)7-9-3-4-9/h1-2,5,7-8,11,18H,3-4,6H2;1-2,5,8-9H,3-4,6-7H2
InChIKeyWGASLBIHCVHQPU-UHFFFAOYSA-N
MW513.43 g/mol
LogP4.15
Rot. Bonds8

About 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol

2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 165088170) has the molecular formula C24H26Cl2N8O and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
PubChem CID165088170
Molecular FormulaC24H26Cl2N8O
Molecular Weight513.43 g/mol
Exact Mass512.16
IUPAC Name2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESClc1ncccc1Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O.C12H13ClN4/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;13-12-10(2-1-5-14-12)6-11-8-17(16-15-11)7-9-3-4-9/h1-2,5,7-8,11,18H,3-4,6H2;1-2,5,8-9H,3-4,6-7H2
InChIKeyWGASLBIHCVHQPU-UHFFFAOYSA-N
XLogP4.15
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-Chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164718670
(2-Chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 164718994
(2-Chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164719162
(2-Chloro-3-pyridinyl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 164981703
2-Chloro-3-[[4-(cyclopropylmethyl)pyrazol-1-yl]methyl]pyridine;[1-[(2-chloro-3-pyridinyl)methyl]pyrazol-4-yl]-cyclopropylmethanol
CID 164997630
3-[(4-Chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile
CID 165041232
2-Chloro-3-iodopyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(cyclopropylmethyl)triazole-4-carbaldehyde
CID 165041768
2-Chloro-3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)pyrazol-4-yl]methanol
CID 165044269
2-Chloro-3-[(1-ethyltriazol-4-yl)methyl]-5-fluoropyridine;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol
CID 165054512
Azidomethylcyclopropane;(2-chloro-5-fluoro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
CID 165061771
Azidoethane;(2-chloro-5-fluoro-3-pyridinyl)-(1-ethyltriazol-4-yl)methanol;1-(2-chloro-5-fluoro-3-pyridinyl)prop-2-yn-1-ol
CID 165096707
2-Chloro-3-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methanol
CID 165106562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The IUPAC name of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 165088170) is 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is Clc1ncccc1Cc1cn(CC2CC2)nn1.OC(c1cn(CC2CC2)nn1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is WGASLBIHCVHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O.C12H13ClN4/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8;13-12-10(2-1-5-14-12)6-11-8-17(16-15-11)7-9-3-4-9/h1-2,5,7-8,11,18H,3-4,6H2;1-2,5,8-9H,3-4,6-7H2.
What are the key properties of 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 513.43 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyridine;(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 165088170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).