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

C18H23N5O2 — CID 99625310

IUPAC1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-n2cncn2)cc1)N[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/C18H23N5O2/c24-18(22-15-7-8-25-17(9-15)14-3-4-14)20-10-13-1-5-16(6-2-13)23-12-19-11-21-23/h1-2,5-6,11-12,14-15,17H,3-4,7-10H2,(H2,20,22,24)/t15-,17+/m1/s1
InChIKeyOJFVXMCKHNPACI-WBVHZDCISA-N
MW341.41 g/mol
LogP2.02
Rot. Bonds5

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

1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 99625310) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID99625310
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC Name1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(-n2cncn2)cc1)N[C@@H]1CCO[C@H](C2CC2)C1
InChIInChI=1S/C18H23N5O2/c24-18(22-15-7-8-25-17(9-15)14-3-4-14)20-10-13-1-5-16(6-2-13)23-12-19-11-21-23/h1-2,5-6,11-12,14-15,17H,3-4,7-10H2,(H2,20,22,24)/t15-,17+/m1/s1
InChIKeyOJFVXMCKHNPACI-WBVHZDCISA-N
XLogP2.02
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2-cyclopropyloxan-4-yl)-3-(naphthalen-2-ylmethyl)urea
CID 86793796
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
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1-(2-cyclopropyloxan-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 86793317
1-(2-bromoprop-2-enyl)-3-[(2R,4S)-2-cyclopropyloxan-4-yl]urea
CID 99578632
1-[[(1R,2S)-2-phenylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
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CID 98873454
3,3-difluoro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
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CID 110901464
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728
N-[(2R,4R,6S)-2-cyclohexyl-6-[4-(1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide
CID 50979481
1-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119866385
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 99625310) is 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is O=C(NCc1ccc(-n2cncn2)cc1)N[C@@H]1CCO[C@H](C2CC2)C1.
What is the InChIKey of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is OJFVXMCKHNPACI-WBVHZDCISA-N. The full InChI is InChI=1S/C18H23N5O2/c24-18(22-15-7-8-25-17(9-15)14-3-4-14)20-10-13-1-5-16(6-2-13)23-12-19-11-21-23/h1-2,5-6,11-12,14-15,17H,3-4,7-10H2,(H2,20,22,24)/t15-,17+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 341.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 99625310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).