(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C18H21BrN4O2 — CID 51133445

IUPAC(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C18H21BrN4O2/c1-25-13-4-5-15(19)14(10-13)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22)
InChIKeyBJIVSBYPGGQPSW-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.47
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 51133445) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID51133445
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1
InChIInChI=1S/C18H21BrN4O2/c1-25-13-4-5-15(19)14(10-13)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22)
InChIKeyBJIVSBYPGGQPSW-UHFFFAOYSA-N
XLogP3.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 51133445) is (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is BJIVSBYPGGQPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-25-13-4-5-15(19)14(10-13)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22).
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 405.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 51133445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).