6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole

C18H14ClN5 — CID 68822015

IUPAC6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)c3cncnc3)cc21
InChIInChI=1S/C18H14ClN5/c1-24-17-8-13(4-7-16(17)22-23-24)18(14-9-20-11-21-10-14)12-2-5-15(19)6-3-12/h2-11,18H,1H3
InChIKeyMCGXPLCEBOPLTB-UHFFFAOYSA-N
MW335.80 g/mol
LogP3.59
Rot. Bonds3

About 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole

6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole (PubChem CID 68822015) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole
PubChem CID68822015
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole
SMILESCn1nnc2ccc(C(c3ccc(Cl)cc3)c3cncnc3)cc21
InChIInChI=1S/C18H14ClN5/c1-24-17-8-13(4-7-16(17)22-23-24)18(14-9-20-11-21-10-14)12-2-5-15(19)6-3-12/h2-11,18H,1H3
InChIKeyMCGXPLCEBOPLTB-UHFFFAOYSA-N
XLogP3.59
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]-1,3-thiazole
CID 15940782
5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
CID 157478030
[(4-chlorophenyl)-(3-methylbenzotriazol-5-yl)methyl]hydrazine;(2R)-2-hydroxy-2-phenylacetic acid
CID 131720170
6-iodo-1-methylbenzotriazole
CID 121232021
CID 59303850
CID 59303850
(3-methylbenzotriazol-5-yl)methanesulfonyl chloride
CID 84705364
6-[bis(4-chlorophenyl)methyl]-4-chloroquinazoline
CID 118916146
4-[(3-methylbenzotriazol-5-yl)-(tetrazol-2-yl)methyl]benzonitrile
CID 19981453
1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
CID 160784476
6-[imidazol-1-yl(thiophen-2-yl)methyl]-1-methylbenzotriazole
CID 14990853
1-methyl-6-[(4-methylimidazol-1-yl)-phenylmethyl]benzotriazole
CID 14990846
2-(3-methylbenzotriazol-5-yl)propan-2-ol
CID 117282413

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole?
The IUPAC name of 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole (CID 68822015) is 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole.
What is the SMILES notation for 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole?
The canonical SMILES for 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole is Cn1nnc2ccc(C(c3ccc(Cl)cc3)c3cncnc3)cc21.
What is the InChIKey of 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole?
The InChIKey is MCGXPLCEBOPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-24-17-8-13(4-7-16(17)22-23-24)18(14-9-20-11-21-10-14)12-2-5-15(19)6-3-12/h2-11,18H,1H3.
What are the key properties of 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole?
6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole has a molecular weight of 335.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole is sourced from PubChem (CID 68822015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).