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

C15H16ClN5 — CID 66413773

IUPAC3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCCn1ccc(CNc2cccc(Cl)c2-n2cncn2)c1
InChIInChI=1S/C15H16ClN5/c1-2-20-7-6-12(9-20)8-18-14-5-3-4-13(16)15(14)21-11-17-10-19-21/h3-7,9-11,18H,2,8H2,1H3
InChIKeyJZDGCOVXXJYGDQ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.35
Rot. Bonds5

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

3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 66413773) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID66413773
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCCn1ccc(CNc2cccc(Cl)c2-n2cncn2)c1
InChIInChI=1S/C15H16ClN5/c1-2-20-7-6-12(9-20)8-18-14-5-3-4-13(16)15(14)21-11-17-10-19-21/h3-7,9-11,18H,2,8H2,1H3
InChIKeyJZDGCOVXXJYGDQ-UHFFFAOYSA-N
XLogP3.35
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 81308152
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 79419981
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43726250
3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 102975692
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
2,3-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66400502
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 62386323
3-chloro-N-[1-(furan-2-yl)propyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62633988

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 66413773) is 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is CCn1ccc(CNc2cccc(Cl)c2-n2cncn2)c1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is JZDGCOVXXJYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-2-20-7-6-12(9-20)8-18-14-5-3-4-13(16)15(14)21-11-17-10-19-21/h3-7,9-11,18H,2,8H2,1H3.
What are the key properties of 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 301.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 66413773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).