4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile

C28H34N8 — CID 11591142

IUPAC4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C28H34N8/c29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25/h1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33)
InChIKeyHSQRNIWISIIWAJ-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.27
Rot. Bonds6

About 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile

4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 11591142) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile
PubChem CID11591142
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1
InChIInChI=1S/C28H34N8/c29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25/h1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33)
InChIKeyHSQRNIWISIIWAJ-UHFFFAOYSA-N
XLogP4.27
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile (CID 11591142) is 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1.
What is the InChIKey of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is HSQRNIWISIIWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8/c29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25/h1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33).
What are the key properties of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile?
4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 482.64 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 11591142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).