3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C20H15N7 — CID 140616039

IUPAC3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2)n1
InChIInChI=1S/C20H15N7/c1-14-23-13-27(26-14)18-7-5-17(6-8-18)24-20-22-10-9-19(25-20)16-4-2-3-15(11-16)12-21/h2-11,13H,1H3,(H,22,24,25)
InChIKeyNFODZQUQRVSMRE-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.65
Rot. Bonds4

About 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 140616039) has the molecular formula C20H15N7 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID140616039
Molecular FormulaC20H15N7
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2)n1
InChIInChI=1S/C20H15N7/c1-14-23-13-27(26-14)18-7-5-17(6-8-18)24-20-22-10-9-19(25-20)16-4-2-3-15(11-16)12-21/h2-11,13H,1H3,(H,22,24,25)
InChIKeyNFODZQUQRVSMRE-UHFFFAOYSA-N
XLogP3.65
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588212
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
CID 117074608
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-pyrrolidin-1-ylbenzonitrile;2,2,2-trifluoroacetic acid
CID 117074678
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
3-(dimethylamino)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59587998
4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 117075236
2-(4-benzyl-4-hydroxypiperidin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-(4-phenylpiperidin-1-yl)benzonitrile
CID 160988543
2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 159400631
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-(2,6-difluoro-4-pyridinyl)pyrimidin-2-amine
CID 117078734
2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine
CID 117077311

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 140616039) is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2)n1.
What is the InChIKey of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is NFODZQUQRVSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7/c1-14-23-13-27(26-14)18-7-5-17(6-8-18)24-20-22-10-9-19(25-20)16-4-2-3-15(11-16)12-21/h2-11,13H,1H3,(H,22,24,25).
What are the key properties of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 353.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 140616039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).