1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

C17H23N5O2 — CID 94179210

IUPAC1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H23N5O2/c1-13(16-3-2-8-24-16)21-17(23)19-9-14-4-6-15(7-5-14)10-22-12-18-11-20-22/h4-7,11-13,16H,2-3,8-10H2,1H3,(H2,19,21,23)/t13-,16-/m0/s1
InChIKeyVAYHZEAFLZIOEQ-BBRMVZONSA-N
MW329.40 g/mol
LogP1.69
Rot. Bonds6

About 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 94179210) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID94179210
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H23N5O2/c1-13(16-3-2-8-24-16)21-17(23)19-9-14-4-6-15(7-5-14)10-22-12-18-11-20-22/h4-7,11-13,16H,2-3,8-10H2,1H3,(H2,19,21,23)/t13-,16-/m0/s1
InChIKeyVAYHZEAFLZIOEQ-BBRMVZONSA-N
XLogP1.69
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35251102
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155095
1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94148919
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 95155094
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-(pyridin-3-ylmethyl)urea
CID 94149059
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086235
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 97086236
1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94059341
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94031387
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 94179210) is 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is C[C@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is VAYHZEAFLZIOEQ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(16-3-2-8-24-16)21-17(23)19-9-14-4-6-15(7-5-14)10-22-12-18-11-20-22/h4-7,11-13,16H,2-3,8-10H2,1H3,(H2,19,21,23)/t13-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 329.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 94179210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).