1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C18H25N5O2 — CID 86784710

IUPAC1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCCCC1OCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C18H25N5O2/c1-13(17-19-12-20-23-17)21-18(24)22-15-9-5-6-10-16(15)25-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15-16H,5-6,9-11H2,1H3,(H,19,20,23)(H2,21,22,24)
InChIKeyRWUHERGLQCNENL-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.69
Rot. Bonds6

About 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 86784710) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID86784710
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(NC(=O)NC1CCCCC1OCc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C18H25N5O2/c1-13(17-19-12-20-23-17)21-18(24)22-15-9-5-6-10-16(15)25-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15-16H,5-6,9-11H2,1H3,(H,19,20,23)(H2,21,22,24)
InChIKeyRWUHERGLQCNENL-UHFFFAOYSA-N
XLogP2.69
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 86784710) is 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is CC(NC(=O)NC1CCCCC1OCc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is RWUHERGLQCNENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(17-19-12-20-23-17)21-18(24)22-15-9-5-6-10-16(15)25-11-14-7-3-2-4-8-14/h2-4,7-8,12-13,15-16H,5-6,9-11H2,1H3,(H,19,20,23)(H2,21,22,24).
What are the key properties of 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxycyclohexyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 86784710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).