1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea

C14H16Cl3N7O — CID 118165429

IUPAC1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C14H16Cl3N7O/c15-8-5-10(17)11(6-9(8)16)20-14(25)19-7-1-3-24(4-2-7)13-21-12(18)22-23-13/h5-7H,1-4H2,(H2,19,20,25)(H3,18,21,22,23)
InChIKeyCTDZYTOTNRGPGZ-UHFFFAOYSA-N
MW404.69 g/mol
LogP3.14
Rot. Bonds3

About 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea

1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea (PubChem CID 118165429) has the molecular formula C14H16Cl3N7O and a molecular weight of 404.69 g/mol. Its IUPAC name is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea
PubChem CID118165429
Molecular FormulaC14H16Cl3N7O
Molecular Weight404.69 g/mol
Exact Mass403.05
IUPAC Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C14H16Cl3N7O/c15-8-5-10(17)11(6-9(8)16)20-14(25)19-7-1-3-24(4-2-7)13-21-12(18)22-23-13/h5-7H,1-4H2,(H2,19,20,25)(H3,18,21,22,23)
InChIKeyCTDZYTOTNRGPGZ-UHFFFAOYSA-N
XLogP3.14
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

beryllium;1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-phenylurea;hydride
CID 163467523
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-cyano-6-methylpyridine-2-carboxamide
CID 154783190
3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
CID 122602571
2-[(3R)-3-(cyclopropylcarbamoylamino)pyrrolidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 99783586
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]imidazo[1,2-a]pyrazine-2-carboxamide
CID 166379619
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-cyano-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 166434471
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-(4-chlorophenyl)methanesulfonamide
CID 118165381
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
[2-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3,4-difluorophenyl]urea
CID 140745924
1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
CID 171547125

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea?
The IUPAC name of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea (CID 118165429) is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea.
What is the SMILES notation for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea?
The canonical SMILES for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea is Nc1nc(N2CCC(NC(=O)Nc3cc(Cl)c(Cl)cc3Cl)CC2)n[nH]1.
What is the InChIKey of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea?
The InChIKey is CTDZYTOTNRGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N7O/c15-8-5-10(17)11(6-9(8)16)20-14(25)19-7-1-3-24(4-2-7)13-21-12(18)22-23-13/h5-7H,1-4H2,(H2,19,20,25)(H3,18,21,22,23).
What are the key properties of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea?
1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea has a molecular weight of 404.69 g/mol, XLogP of 3.14, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(2,4,5-trichlorophenyl)urea is sourced from PubChem (CID 118165429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).