1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea

C19H24N6O — CID 97279425

IUPAC1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea
SMILESCC[C@H](NC(=O)Nc1cccc(-n2cccc2)c1C)c1ncnn1CC
InChIInChI=1S/C19H24N6O/c1-4-15(18-20-13-21-25(18)5-2)22-19(26)23-16-9-8-10-17(14(16)3)24-11-6-7-12-24/h6-13,15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyQINADSSHTBPMIF-HNNXBMFYSA-N
MW352.44 g/mol
LogP3.67
Rot. Bonds6

About 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea

1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea (PubChem CID 97279425) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea
PubChem CID97279425
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea
SMILESCC[C@H](NC(=O)Nc1cccc(-n2cccc2)c1C)c1ncnn1CC
InChIInChI=1S/C19H24N6O/c1-4-15(18-20-13-21-25(18)5-2)22-19(26)23-16-9-8-10-17(14(16)3)24-11-6-7-12-24/h6-13,15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyQINADSSHTBPMIF-HNNXBMFYSA-N
XLogP3.67
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-pyrazol-1-ylacetamide
CID 125437788
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 125435535
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 126424304
1-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-[2-[(3-fluorophenyl)methyl]pyrazol-3-yl]urea
CID 125166010
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-(triazol-1-yl)acetamide
CID 126442236
(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
CID 125447530
(E)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
CID 122571400
N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-4,4,4-trifluorobutanamide
CID 91796632
1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 97284585
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454009
3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 125438329
3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 126449545

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea (CID 97279425) is 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea is CC[C@H](NC(=O)Nc1cccc(-n2cccc2)c1C)c1ncnn1CC.
What is the InChIKey of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea?
The InChIKey is QINADSSHTBPMIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-4-15(18-20-13-21-25(18)5-2)22-19(26)23-16-9-8-10-17(14(16)3)24-11-6-7-12-24/h6-13,15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea?
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea has a molecular weight of 352.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 97279425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).