1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea

C13H19N5O — CID 23582287

IUPAC1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1ncn[nH]1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19N5O/c19-13(17-12-14-6-15-18-12)16-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2,(H3,14,15,16,17,18,19)
InChIKeyFVNWRVVESGQORO-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.75
Rot. Bonds2

About 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea

1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 23582287) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID23582287
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1ncn[nH]1)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H19N5O/c19-13(17-12-14-6-15-18-12)16-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2,(H3,14,15,16,17,18,19)
InChIKeyFVNWRVVESGQORO-UHFFFAOYSA-N
XLogP1.75
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea (CID 23582287) is 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea is O=C(Nc1ncn[nH]1)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is FVNWRVVESGQORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c19-13(17-12-14-6-15-18-12)16-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2,(H3,14,15,16,17,18,19).
What are the key properties of 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea?
1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 261.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 23582287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).