N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide

C17H22BrN5O2 — CID 44548786

IUPACN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ncn[nH]1
InChIInChI=1S/C17H22BrN5O2/c18-14-11-13(5-6-19-17(24)16-20-12-21-22-16)3-4-15(14)25-10-9-23-7-1-2-8-23/h3-4,11-12H,1-2,5-10H2,(H,19,24)(H,20,21,22)
InChIKeyZSNBHENTECETHE-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.01
Rot. Bonds8

About N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 44548786) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID44548786
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC NameN-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ncn[nH]1
InChIInChI=1S/C17H22BrN5O2/c18-14-11-13(5-6-19-17(24)16-20-12-21-22-16)3-4-15(14)25-10-9-23-7-1-2-8-23/h3-4,11-12H,1-2,5-10H2,(H,19,24)(H,20,21,22)
InChIKeyZSNBHENTECETHE-UHFFFAOYSA-N
XLogP2.01
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 44548786) is N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCCc1ccc(OCCN2CCCC2)c(Br)c1)c1ncn[nH]1.
What is the InChIKey of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZSNBHENTECETHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c18-14-11-13(5-6-19-17(24)16-20-12-21-22-16)3-4-15(14)25-10-9-23-7-1-2-8-23/h3-4,11-12H,1-2,5-10H2,(H,19,24)(H,20,21,22).
What are the key properties of N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 44548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).