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

C14H21N5O — CID 108870431

IUPAC1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncn[nH]1
InChIInChI=1S/C14H21N5O/c20-13(18-12-16-8-17-19-12)15-7-14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2,(H3,15,16,17,18,19,20)
InChIKeyRALNCAJJWUQJTN-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.14
Rot. Bonds3

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

1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 108870431) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID108870431
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncn[nH]1
InChIInChI=1S/C14H21N5O/c20-13(18-12-16-8-17-19-12)15-7-14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2,(H3,15,16,17,18,19,20)
InChIKeyRALNCAJJWUQJTN-UHFFFAOYSA-N
XLogP2.14
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 17285399
1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 23582287
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide
CID 19511346
N-(1-adamantylmethyl)-4-iodo-1H-pyrazole-5-carboxamide
CID 19479917
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
1-(1-adamantylmethyl)-3-cyclopropylurea
CID 47127475
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
1-(1-adamantylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870498
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
CID 108892744

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea (CID 108870431) is 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea is O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ncn[nH]1.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is RALNCAJJWUQJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c20-13(18-12-16-8-17-19-12)15-7-14-4-9-1-10(5-14)3-11(2-9)6-14/h8-11H,1-7H2,(H3,15,16,17,18,19,20).
What are the key properties of 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea?
1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 275.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 108870431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).