N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C16H19N5 — CID 66412154

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCn1cccc1CNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C16H19N5/c1-3-21-9-5-8-15(21)11-17-14-7-4-6-13(10-14)16-18-12(2)19-20-16/h4-10,17H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyVPCYTPPXDOXNBE-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.21
Rot. Bonds5

About N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 66412154) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID66412154
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCn1cccc1CNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C16H19N5/c1-3-21-9-5-8-15(21)11-17-14-7-4-6-13(10-14)16-18-12(2)19-20-16/h4-10,17H,3,11H2,1-2H3,(H,18,19,20)
InChIKeyVPCYTPPXDOXNBE-UHFFFAOYSA-N
XLogP3.21
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 66412154) is N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is CCn1cccc1CNc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is VPCYTPPXDOXNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-3-21-9-5-8-15(21)11-17-14-7-4-6-13(10-14)16-18-12(2)19-20-16/h4-10,17H,3,11H2,1-2H3,(H,18,19,20).
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 281.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 66412154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).