1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea

C14H25N5O — CID 99854062

IUPAC1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESC[C@@H]1CC[C@@H](NC(=O)NCCCn2ccnn2)[C@@H](C)C1
InChIInChI=1S/C14H25N5O/c1-11-4-5-13(12(2)10-11)17-14(20)15-6-3-8-19-9-7-16-18-19/h7,9,11-13H,3-6,8,10H2,1-2H3,(H2,15,17,20)/t11-,12+,13-/m1/s1
InChIKeyGKGWTJQGVCKYHW-FRRDWIJNSA-N
MW279.39 g/mol
LogP1.79
Rot. Bonds5

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

1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea (PubChem CID 99854062) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea
PubChem CID99854062
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea
SMILESC[C@@H]1CC[C@@H](NC(=O)NCCCn2ccnn2)[C@@H](C)C1
InChIInChI=1S/C14H25N5O/c1-11-4-5-13(12(2)10-11)17-14(20)15-6-3-8-19-9-7-16-18-19/h7,9,11-13H,3-6,8,10H2,1-2H3,(H2,15,17,20)/t11-,12+,13-/m1/s1
InChIKeyGKGWTJQGVCKYHW-FRRDWIJNSA-N
XLogP1.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea?
The IUPAC name of 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea (CID 99854062) is 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea is C[C@@H]1CC[C@@H](NC(=O)NCCCn2ccnn2)[C@@H](C)C1.
What is the InChIKey of 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea?
The InChIKey is GKGWTJQGVCKYHW-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11-4-5-13(12(2)10-11)17-14(20)15-6-3-8-19-9-7-16-18-19/h7,9,11-13H,3-6,8,10H2,1-2H3,(H2,15,17,20)/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea?
1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea has a molecular weight of 279.39 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-2,4-dimethylcyclohexyl]-3-[3-(triazol-1-yl)propyl]urea is sourced from PubChem (CID 99854062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).