1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C24H28N6O — CID 56518554

IUPAC1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CN1CCCC1)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C24H28N6O/c31-24(25-15-19-5-1-2-6-20(19)16-30-13-3-4-14-30)26-21-11-9-18(10-12-21)23-27-22(28-29-23)17-7-8-17/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H2,25,26,31)(H,27,28,29)
InChIKeyXCFXLRGGUQNRCS-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.27
Rot. Bonds7

About 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 56518554) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID56518554
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CN1CCCC1)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C24H28N6O/c31-24(25-15-19-5-1-2-6-20(19)16-30-13-3-4-14-30)26-21-11-9-18(10-12-21)23-27-22(28-29-23)17-7-8-17/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H2,25,26,31)(H,27,28,29)
InChIKeyXCFXLRGGUQNRCS-UHFFFAOYSA-N
XLogP4.27
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
CID 56518428
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 56519582
9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988565
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
1-benzyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
CID 141321764
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
5-cyclopropyl-3-phenyl-1H-1,2,4-triazole
CID 61338880
1-[1-(2-chlorophenyl)ethyl]-3-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-1-methylurea
CID 56519837
1-(4-chlorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 27869101
(3R)-1-[2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoylamino]ethyl]piperidine-3-carboxamide
CID 125166749
5-(5-methylfuran-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 112828910

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 56518554) is 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccccc1CN1CCCC1)Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is XCFXLRGGUQNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c31-24(25-15-19-5-1-2-6-20(19)16-30-13-3-4-14-30)26-21-11-9-18(10-12-21)23-27-22(28-29-23)17-7-8-17/h1-2,5-6,9-12,17H,3-4,7-8,13-16H2,(H2,25,26,31)(H,27,28,29).
What are the key properties of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 416.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 56518554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).