1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea

C13H24N6O — CID 95134046

IUPAC1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCN1CCCC1)c1nncn1C
InChIInChI=1S/C13H24N6O/c1-11(12-17-15-10-18(12)2)16-13(20)14-6-5-9-19-7-3-4-8-19/h10-11H,3-9H2,1-2H3,(H2,14,16,20)/t11-/m0/s1
InChIKeyDGRKLGBWQDFKIT-NSHDSACASA-N
MW280.38 g/mol
LogP0.66
Rot. Bonds6

About 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea

1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea (PubChem CID 95134046) has the molecular formula C13H24N6O and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
PubChem CID95134046
Molecular FormulaC13H24N6O
Molecular Weight280.38 g/mol
Exact Mass280.20
IUPAC Name1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCN1CCCC1)c1nncn1C
InChIInChI=1S/C13H24N6O/c1-11(12-17-15-10-18(12)2)16-13(20)14-6-5-9-19-7-3-4-8-19/h10-11H,3-9H2,1-2H3,(H2,14,16,20)/t11-/m0/s1
InChIKeyDGRKLGBWQDFKIT-NSHDSACASA-N
XLogP0.66
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 95153196
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 51084705
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
tert-butyl 3-[[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]propanoate
CID 95636183
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97089880
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
1-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95124287
1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53499682
1-[(2S)-4-methyl-2-morpholin-4-ylpentyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94030429
2-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 62119598
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119990

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea (CID 95134046) is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea is C[C@H](NC(=O)NCCCN1CCCC1)c1nncn1C.
What is the InChIKey of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
The InChIKey is DGRKLGBWQDFKIT-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N6O/c1-11(12-17-15-10-18(12)2)16-13(20)14-6-5-9-19-7-3-4-8-19/h10-11H,3-9H2,1-2H3,(H2,14,16,20)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea?
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea has a molecular weight of 280.38 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 95134046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).