(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C21H22ClN3O2 — CID 130471927

IUPAC(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(Cl)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H22ClN3O2/c1-13-19(20(26)14-6-8-15(9-7-14)21(2,3)4)23-24-25(13)17-12-16(22)10-11-18(17)27-5/h6-12H,1-5H3
InChIKeyGISNBPWCHSMIOB-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.77
Rot. Bonds4

About (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone

(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 130471927) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID130471927
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccc(Cl)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C21H22ClN3O2/c1-13-19(20(26)14-6-8-15(9-7-14)21(2,3)4)23-24-25(13)17-12-16(22)10-11-18(17)27-5/h6-12H,1-5H3
InChIKeyGISNBPWCHSMIOB-UHFFFAOYSA-N
XLogP4.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 130471927) is (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1ccc(Cl)cc1-n1nnc(C(=O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is GISNBPWCHSMIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13-19(20(26)14-6-8-15(9-7-14)21(2,3)4)23-24-25(13)17-12-16(22)10-11-18(17)27-5/h6-12H,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
(4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 383.88 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 130471927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).