1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea

C16H21N5O — CID 164630892

IUPAC1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea
SMILESCc1c(NC(=O)N[C@H]2[C@H](c3ccccc3)C2(C)C)nnn1C
InChIInChI=1S/C16H21N5O/c1-10-14(19-20-21(10)4)18-15(22)17-13-12(16(13,2)3)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3,(H2,17,18,22)/t12-,13-/m0/s1
InChIKeyDAVIXELFUBBHIB-STQMWFEESA-N
MW299.38 g/mol
LogP2.44
Rot. Bonds3

About 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea

1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea (PubChem CID 164630892) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea
PubChem CID164630892
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea
SMILESCc1c(NC(=O)N[C@H]2[C@H](c3ccccc3)C2(C)C)nnn1C
InChIInChI=1S/C16H21N5O/c1-10-14(19-20-21(10)4)18-15(22)17-13-12(16(13,2)3)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3,(H2,17,18,22)/t12-,13-/m0/s1
InChIKeyDAVIXELFUBBHIB-STQMWFEESA-N
XLogP2.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea?
The IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea (CID 164630892) is 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea.
What is the SMILES notation for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea?
The canonical SMILES for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea is Cc1c(NC(=O)N[C@H]2[C@H](c3ccccc3)C2(C)C)nnn1C.
What is the InChIKey of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea?
The InChIKey is DAVIXELFUBBHIB-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5O/c1-10-14(19-20-21(10)4)18-15(22)17-13-12(16(13,2)3)11-8-6-5-7-9-11/h5-9,12-13H,1-4H3,(H2,17,18,22)/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea?
1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea has a molecular weight of 299.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-2,2-dimethyl-3-phenylcyclopropyl]-3-(1,5-dimethyltriazol-4-yl)urea is sourced from PubChem (CID 164630892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).