5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline

C13H12ClN5 — CID 66410465

IUPAC5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2cc[nH]c2)c1
InChIInChI=1S/C13H12ClN5/c14-11-1-2-13(19-9-16-8-18-19)12(5-11)17-7-10-3-4-15-6-10/h1-6,8-9,15,17H,7H2
InChIKeyOLCAZVQJJGCGOX-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.86
Rot. Bonds4

About 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline

5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 66410465) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID66410465
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESClc1ccc(-n2cncn2)c(NCc2cc[nH]c2)c1
InChIInChI=1S/C13H12ClN5/c14-11-1-2-13(19-9-16-8-18-19)12(5-11)17-7-10-3-4-15-6-10/h1-6,8-9,15,17H,7H2
InChIKeyOLCAZVQJJGCGOX-UHFFFAOYSA-N
XLogP2.86
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 60941998
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanesulfonamide
CID 107650644
3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-methylbutan-2-ol
CID 65337859
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline (CID 66410465) is 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline is Clc1ccc(-n2cncn2)c(NCc2cc[nH]c2)c1.
What is the InChIKey of 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is OLCAZVQJJGCGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c14-11-1-2-13(19-9-16-8-18-19)12(5-11)17-7-10-3-4-15-6-10/h1-6,8-9,15,17H,7H2.
What are the key properties of 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 273.73 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 66410465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).