1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

C12H21N5O2 — CID 95155095

IUPAC1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H](NC(=O)NCCCn1cncn1)[C@H]1CCCO1
InChIInChI=1S/C12H21N5O2/c1-10(11-4-2-7-19-11)16-12(18)14-5-3-6-17-9-13-8-15-17/h8-11H,2-7H2,1H3,(H2,14,16,18)/t10-,11-/m1/s1
InChIKeyZXRKULHMPLSHOM-GHMZBOCLSA-N
MW267.33 g/mol
LogP0.53
Rot. Bonds6

About 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea

1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (PubChem CID 95155095) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
PubChem CID95155095
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
SMILESC[C@@H](NC(=O)NCCCn1cncn1)[C@H]1CCCO1
InChIInChI=1S/C12H21N5O2/c1-10(11-4-2-7-19-11)16-12(18)14-5-3-6-17-9-13-8-15-17/h8-11H,2-7H2,1H3,(H2,14,16,18)/t10-,11-/m1/s1
InChIKeyZXRKULHMPLSHOM-GHMZBOCLSA-N
XLogP0.53
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.53
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-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155094
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94094184
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35251102
1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 97092342
3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]piperidine-1-carboxamide
CID 53498427
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94031414
2-[4-[[(1S)-1-[(2S)-oxolan-2-yl]ethyl]carbamoylamino]pyrazol-1-yl]acetamide
CID 95132232
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95762567
2-cyclohexyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]acetamide
CID 95313447
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94157536
N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
CID 53498860

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea (CID 95155095) is 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is C[C@@H](NC(=O)NCCCn1cncn1)[C@H]1CCCO1.
What is the InChIKey of 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is ZXRKULHMPLSHOM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-10(11-4-2-7-19-11)16-12(18)14-5-3-6-17-9-13-8-15-17/h8-11H,2-7H2,1H3,(H2,14,16,18)/t10-,11-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea?
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 267.33 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 95155095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).