3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile

C14H11ClN6 — CID 102918258

IUPAC3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C14H11ClN6/c15-12-9-13(21-14(19-12)17-10-18-21)20(8-4-7-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
InChIKeyVCEMTEVTLKNGCI-UHFFFAOYSA-N
MW298.74 g/mol
LogP2.83
Rot. Bonds4

About 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile

3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile (PubChem CID 102918258) has the molecular formula C14H11ClN6 and a molecular weight of 298.74 g/mol. Its IUPAC name is 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile
PubChem CID102918258
Molecular FormulaC14H11ClN6
Molecular Weight298.74 g/mol
Exact Mass298.07
IUPAC Name3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C14H11ClN6/c15-12-9-13(21-14(19-12)17-10-18-21)20(8-4-7-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2
InChIKeyVCEMTEVTLKNGCI-UHFFFAOYSA-N
XLogP2.83
TPSA70.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-ethylamino]propanenitrile
CID 102918635
3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-methylamino]benzonitrile
CID 102918795
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
5-chloro-N-cyclobutyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919185
3-(N-[5-(chloromethyl)-3-methyl-2-pyridinyl]anilino)propanenitrile
CID 80628426
3-(N-(2-methylpyrimidin-4-yl)anilino)propanenitrile
CID 62785654
3-[methyl-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile
CID 133370491
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
2-[4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]acetonitrile
CID 102918740
5-chloro-N-[(4-methoxyphenyl)methyl]-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918526
3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
CID 167860301
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070

Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile?
The IUPAC name of 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile (CID 102918258) is 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1cc(Cl)nc2ncnn12.
What is the InChIKey of 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile?
The InChIKey is VCEMTEVTLKNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6/c15-12-9-13(21-14(19-12)17-10-18-21)20(8-4-7-16)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2.
What are the key properties of 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile?
3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile has a molecular weight of 298.74 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)anilino)propanenitrile is sourced from PubChem (CID 102918258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).