(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone

C9H7ClN4O — CID 114686077

IUPAC(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H7ClN4O/c1-14-7(5-12-13-14)9(15)6-2-3-11-8(10)4-6/h2-5H,1H3
InChIKeyDQTFFWRQQBLUIH-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.09
Rot. Bonds2

About (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone

(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone (PubChem CID 114686077) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
PubChem CID114686077
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C9H7ClN4O/c1-14-7(5-12-13-14)9(15)6-2-3-11-8(10)4-6/h2-5H,1H3
InChIKeyDQTFFWRQQBLUIH-UHFFFAOYSA-N
XLogP1.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.09
H-Bond Donors ≤ 50
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-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone (CID 114686077) is (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)c1ccnc(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
The InChIKey is DQTFFWRQQBLUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c1-14-7(5-12-13-14)9(15)6-2-3-11-8(10)4-6/h2-5H,1H3.
What are the key properties of (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone?
(2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone has a molecular weight of 222.64 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114686077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).