(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C16H19BrN4O2 — CID 163339649

IUPAC(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C16H19BrN4O2/c17-14-7-6-13(23-14)16(22)21-8-2-1-3-12(21)15-19-18-10-20(15)9-11-4-5-11/h6-7,10-12H,1-5,8-9H2
InChIKeyYREVHSHGFSSGDM-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.41
Rot. Bonds4

About (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 163339649) has the molecular formula C16H19BrN4O2 and a molecular weight of 379.26 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID163339649
Molecular FormulaC16H19BrN4O2
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCCCC1c1nncn1CC1CC1
InChIInChI=1S/C16H19BrN4O2/c17-14-7-6-13(23-14)16(22)21-8-2-1-3-12(21)15-19-18-10-20(15)9-11-4-5-11/h6-7,10-12H,1-5,8-9H2
InChIKeyYREVHSHGFSSGDM-UHFFFAOYSA-N
XLogP3.41
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-phenylmethanone
CID 87052186
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052153
1-[(2S)-2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 99768088
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 87052183
[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-[5-methyl-4-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methanone
CID 163340127
(5-bromofuran-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 60715504
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
1-[1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549097
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 163339649) is (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is O=C(c1ccc(Br)o1)N1CCCCC1c1nncn1CC1CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is YREVHSHGFSSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O2/c17-14-7-6-13(23-14)16(22)21-8-2-1-3-12(21)15-19-18-10-20(15)9-11-4-5-11/h6-7,10-12H,1-5,8-9H2.
What are the key properties of (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 379.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 163339649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).