4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide

C22H26N8O2 — CID 154837217

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CC2)n[nH]1
InChIInChI=1S/C22H26N8O2/c1-16-23-20(28-27-16)15-29-10-12-30(13-11-29)22(32)26-19-9-5-8-18(14-19)25-21(31)24-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,26,32)(H,23,27,28)(H2,24,25,31)
InChIKeyVENIGGOFVUWSPG-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.11
Rot. Bonds5

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide

4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 154837217) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
PubChem CID154837217
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CC2)n[nH]1
InChIInChI=1S/C22H26N8O2/c1-16-23-20(28-27-16)15-29-10-12-30(13-11-29)22(32)26-19-9-5-8-18(14-19)25-21(31)24-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,26,32)(H,23,27,28)(H2,24,25,31)
InChIKeyVENIGGOFVUWSPG-UHFFFAOYSA-N
XLogP3.11
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 110196463
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 55817230
N-[3-[(2-methoxyacetyl)amino]phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
CID 72854229
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825394
1-benzofuran-2-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 137344025
4-(2,2-dimethylpropyl)-N-phenylpiperazine-1-carboxamide
CID 110290716
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide (CID 154837217) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide is Cc1nc(CN2CCN(C(=O)Nc3cccc(NC(=O)Nc4ccccc4)c3)CC2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is VENIGGOFVUWSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-16-23-20(28-27-16)15-29-10-12-30(13-11-29)22(32)26-19-9-5-8-18(14-19)25-21(31)24-17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H,26,32)(H,23,27,28)(H2,24,25,31).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 154837217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).