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

C17H19BrN4O — CID 163340265

IUPAC(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C17H19BrN4O/c18-14-4-2-1-3-13(14)17(23)22-9-7-12(8-10-22)16-19-15(20-21-16)11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20,21)
InChIKeyXVDPRGQKEKCMMI-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.46
Rot. Bonds3

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

(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 163340265) has the molecular formula C17H19BrN4O and a molecular weight of 375.27 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID163340265
Molecular FormulaC17H19BrN4O
Molecular Weight375.27 g/mol
Exact Mass374.07
IUPAC Name(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C17H19BrN4O/c18-14-4-2-1-3-13(14)17(23)22-9-7-12(8-10-22)16-19-15(20-21-16)11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20,21)
InChIKeyXVDPRGQKEKCMMI-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 163340265) is (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccccc1Br)N1CCC(c2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is XVDPRGQKEKCMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O/c18-14-4-2-1-3-13(14)17(23)22-9-7-12(8-10-22)16-19-15(20-21-16)11-5-6-11/h1-4,11-12H,5-10H2,(H,19,20,21).
What are the key properties of (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 375.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 163340265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).