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

C14H12ClN5 — CID 86072889

IUPAC3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C14H12ClN5/c15-11-2-1-3-12(8-11)17-9-13-18-14(20-19-13)10-4-6-16-7-5-10/h1-8,17H,9H2,(H,18,19,20)
InChIKeyGMDDIUVOWBJMQH-UHFFFAOYSA-N
MW285.74 g/mol
LogP3.13
Rot. Bonds4

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

3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 86072889) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID86072889
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESClc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIInChI=1S/C14H12ClN5/c15-11-2-1-3-12(8-11)17-9-13-18-14(20-19-13)10-4-6-16-7-5-10/h1-8,17H,9H2,(H,18,19,20)
InChIKeyGMDDIUVOWBJMQH-UHFFFAOYSA-N
XLogP3.13
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 86072889) is 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is Clc1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.
What is the InChIKey of 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is GMDDIUVOWBJMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c15-11-2-1-3-12(8-11)17-9-13-18-14(20-19-13)10-4-6-16-7-5-10/h1-8,17H,9H2,(H,18,19,20).
What are the key properties of 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline?
3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 285.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 86072889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).