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N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide

C19H26N6O2 — CID 50982416

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C19H26N6O2/c1-3-14(2)15-4-6-16(7-5-15)22-17(26)12-24-8-10-25(11-9-24)19(27)18-20-13-21-23-18/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyCCLXUNAAJOMAHL-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.71
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide

N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide (PubChem CID 50982416) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide
PubChem CID50982416
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC NameN-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide
SMILESCCC(C)c1ccc(NC(=O)CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C19H26N6O2/c1-3-14(2)15-4-6-16(7-5-15)22-17(26)12-24-8-10-25(11-9-24)19(27)18-20-13-21-23-18/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)(H,20,21,23)
InChIKeyCCLXUNAAJOMAHL-UHFFFAOYSA-N
XLogP1.71
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide (CID 50982416) is N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide is CCC(C)c1ccc(NC(=O)CN2CCN(C(=O)c3ncn[nH]3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is CCLXUNAAJOMAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-3-14(2)15-4-6-16(7-5-15)22-17(26)12-24-8-10-25(11-9-24)19(27)18-20-13-21-23-18/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)(H,20,21,23).
What are the key properties of N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide?
N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 370.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 50982416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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