1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole

C16H10ClN5 — CID 59246705

IUPAC1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole
SMILESClc1cccc(-c2cc(-n3nnc4ccccc43)ncn2)c1
InChIInChI=1S/C16H10ClN5/c17-12-5-3-4-11(8-12)14-9-16(19-10-18-14)22-15-7-2-1-6-13(15)20-21-22/h1-10H
InChIKeyIUNHTACHTIBLLH-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.53
Rot. Bonds2

About 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole

1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole (PubChem CID 59246705) has the molecular formula C16H10ClN5 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole
PubChem CID59246705
Molecular FormulaC16H10ClN5
Molecular Weight307.74 g/mol
Exact Mass307.06
IUPAC Name1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole
SMILESClc1cccc(-c2cc(-n3nnc4ccccc43)ncn2)c1
InChIInChI=1S/C16H10ClN5/c17-12-5-3-4-11(8-12)14-9-16(19-10-18-14)22-15-7-2-1-6-13(15)20-21-22/h1-10H
InChIKeyIUNHTACHTIBLLH-UHFFFAOYSA-N
XLogP3.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-pyridinyl)benzotriazole
CID 12588335
1-(6-chloropyridazin-3-yl)benzotriazole
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CID 4825894
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
1-(benzotriazol-1-yl)-3-[4-(3-chlorophenyl)phenoxy]propan-2-one
CID 132819853
1-(6-chloropyrazin-2-yl)benzotriazole
CID 43260425
1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole
CID 66634967
1-[5-(chloromethyl)-2-pyridinyl]benzotriazole
CID 61257847
6-(benzotriazol-1-yl)pyridin-3-amine
CID 29082003
5-amino-2-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 114090505
4-(3-chlorophenyl)-1-(2-methylphenyl)triazole
CID 20977557
4-(3-chlorophenyl)-6-methylpyrimidine;morpholine-4-carbaldehyde
CID 144544689

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole?
The IUPAC name of 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole (CID 59246705) is 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole.
What is the SMILES notation for 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole?
The canonical SMILES for 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole is Clc1cccc(-c2cc(-n3nnc4ccccc43)ncn2)c1.
What is the InChIKey of 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole?
The InChIKey is IUNHTACHTIBLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5/c17-12-5-3-4-11(8-12)14-9-16(19-10-18-14)22-15-7-2-1-6-13(15)20-21-22/h1-10H.
What are the key properties of 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole?
1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole has a molecular weight of 307.74 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenyl)pyrimidin-4-yl]benzotriazole is sourced from PubChem (CID 59246705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).