4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen

C24H29N7O — CID 160504111

IUPAC4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3ccc(C#N)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H27N7O.H2/c1-2-18-11-20(13-22(12-18)29-7-9-30(10-8-29)23-15-32-16-23)27-24-26-17-31(28-24)21-5-3-19(14-25)4-6-21;/h3-6,11-13,17,23H,2,7-10,15-16H2,1H3,(H,27,28);1H
InChIKeyQSDWZAWVKOVDPW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.21
Rot. Bonds6

About 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen

4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen (PubChem CID 160504111) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen
PubChem CID160504111
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen
SMILESCCc1cc(Nc2ncn(-c3ccc(C#N)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H]
InChIInChI=1S/C24H27N7O.H2/c1-2-18-11-20(13-22(12-18)29-7-9-30(10-8-29)23-15-32-16-23)27-24-26-17-31(28-24)21-5-3-19(14-25)4-6-21;/h3-6,11-13,17,23H,2,7-10,15-16H2,1H3,(H,27,28);1H
InChIKeyQSDWZAWVKOVDPW-UHFFFAOYSA-N
XLogP3.21
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen?
The IUPAC name of 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen (CID 160504111) is 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen.
What is the SMILES notation for 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen?
The canonical SMILES for 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen is CCc1cc(Nc2ncn(-c3ccc(C#N)cc3)n2)cc(N2CCN(C3COC3)CC2)c1.[H][H].
What is the InChIKey of 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen?
The InChIKey is QSDWZAWVKOVDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O.H2/c1-2-18-11-20(13-22(12-18)29-7-9-30(10-8-29)23-15-32-16-23)27-24-26-17-31(28-24)21-5-3-19(14-25)4-6-21;/h3-6,11-13,17,23H,2,7-10,15-16H2,1H3,(H,27,28);1H.
What are the key properties of 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen?
4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen has a molecular weight of 431.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-ethyl-5-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,2,4-triazol-1-yl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 160504111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).