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

C12H13ClN4O — CID 164719162

IUPAC(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8/h1-2,5,7-8,11,18H,3-4,6H2
InChIKeyXQDCUWDTDNTFCB-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.82
Rot. Bonds4

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

(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 164719162) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
PubChem CID164719162
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol
SMILESOC(c1cn(CC2CC2)nn1)c1cccnc1Cl
InChIInChI=1S/C12H13ClN4O/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8/h1-2,5,7-8,11,18H,3-4,6H2
InChIKeyXQDCUWDTDNTFCB-UHFFFAOYSA-N
XLogP1.82
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The IUPAC name of (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 164719162) is (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is OC(c1cn(CC2CC2)nn1)c1cccnc1Cl.
What is the InChIKey of (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is XQDCUWDTDNTFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-12-9(2-1-5-14-12)11(18)10-7-17(16-15-10)6-8-3-4-8/h1-2,5,7-8,11,18H,3-4,6H2.
What are the key properties of (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
(2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 264.72 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 164719162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).