1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

C18H27N7O — CID 119066280

IUPAC1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCC(CCNC(=O)Nc1cccc(-n2cnnc2)c1)N1CCN(C)CC1
InChIInChI=1S/C18H27N7O/c1-15(24-10-8-23(2)9-11-24)6-7-19-18(26)22-16-4-3-5-17(12-16)25-13-20-21-14-25/h3-5,12-15H,6-11H2,1-2H3,(H2,19,22,26)
InChIKeyPENFRXIJAXOWLJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.41
Rot. Bonds6

About 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea

1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (PubChem CID 119066280) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
PubChem CID119066280
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
SMILESCC(CCNC(=O)Nc1cccc(-n2cnnc2)c1)N1CCN(C)CC1
InChIInChI=1S/C18H27N7O/c1-15(24-10-8-23(2)9-11-24)6-7-19-18(26)22-16-4-3-5-17(12-16)25-13-20-21-14-25/h3-5,12-15H,6-11H2,1-2H3,(H2,19,22,26)
InChIKeyPENFRXIJAXOWLJ-UHFFFAOYSA-N
XLogP1.41
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[3-[[(3S)-3-(4-methylpiperazin-1-yl)butyl]carbamoylamino]phenyl]acetamide
CID 126451419
1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea
CID 118764189
N-(2-methylpropyl)-N'-[3-(1,2,4-triazol-4-yl)phenyl]oxamide
CID 51054016
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 136571786
2-bromo-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 107903702
1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxyphenyl)urea
CID 118781218
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
1-(8-chloroquinolin-5-yl)-3-[(3R)-3-(4-methylpiperazin-1-yl)butyl]urea
CID 125164986
1-(3-hydroxybutyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443368
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
1-[1-(2-methylsulfanylethyl)piperidin-4-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 118772205

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea (CID 119066280) is 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is CC(CCNC(=O)Nc1cccc(-n2cnnc2)c1)N1CCN(C)CC1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
The InChIKey is PENFRXIJAXOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-15(24-10-8-23(2)9-11-24)6-7-19-18(26)22-16-4-3-5-17(12-16)25-13-20-21-14-25/h3-5,12-15H,6-11H2,1-2H3,(H2,19,22,26).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea?
1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea has a molecular weight of 357.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea is sourced from PubChem (CID 119066280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).