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

C16H21N5O2 — CID 94148919

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N5O2/c22-16(19-9-15-2-1-7-23-15)18-8-13-3-5-14(6-4-13)10-21-12-17-11-20-21/h3-6,11-12,15H,1-2,7-10H2,(H2,18,19,22)/t15-/m0/s1
InChIKeyJCHNZDUYWKVXRI-HNNXBMFYSA-N
MW315.38 g/mol
LogP1.30
Rot. Bonds6

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

1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 94148919) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID94148919
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N5O2/c22-16(19-9-15-2-1-7-23-15)18-8-13-3-5-14(6-4-13)10-21-12-17-11-20-21/h3-6,11-12,15H,1-2,7-10H2,(H2,18,19,22)/t15-/m0/s1
InChIKeyJCHNZDUYWKVXRI-HNNXBMFYSA-N
XLogP1.30
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715
1-[[(2R)-oxolan-2-yl]methyl]-3-[[4-(sulfamoylmethyl)phenyl]methyl]urea
CID 95135685
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111137283
1-(1-benzylpyrazol-3-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94182642
1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124829821
N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 35251102
1-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 131682668
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
1-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 122274126
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 94148919) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(Cn2cncn2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is JCHNZDUYWKVXRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-16(19-9-15-2-1-7-23-15)18-8-13-3-5-14(6-4-13)10-21-12-17-11-20-21/h3-6,11-12,15H,1-2,7-10H2,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 315.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 94148919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).