1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

C21H27N5O — CID 124829821

IUPAC1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21
InChIInChI=1S/C21H27N5O/c27-21(25-20-9-16-8-19(20)18-3-1-2-17(16)18)23-10-14-4-6-15(7-5-14)11-26-13-22-12-24-26/h4-7,12-13,16-20H,1-3,8-11H2,(H2,23,25,27)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyQPBXCKHVUSMLJE-SWBPCFCJSA-N
MW365.48 g/mol
LogP2.95
Rot. Bonds5

About 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea

1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (PubChem CID 124829821) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.

Molecular Properties

Compound Name1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
PubChem CID124829821
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21
InChIInChI=1S/C21H27N5O/c27-21(25-20-9-16-8-19(20)18-3-1-2-17(16)18)23-10-14-4-6-15(7-5-14)11-26-13-22-12-24-26/h4-7,12-13,16-20H,1-3,8-11H2,(H2,23,25,27)/t16-,17-,18+,19+,20-/m1/s1
InChIKeyQPBXCKHVUSMLJE-SWBPCFCJSA-N
XLogP2.95
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124839022
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124741256
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124735238
1-[[(2S)-oxolan-2-yl]methyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94148919
1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 71933501
3-amino-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119838440
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
1-(2-phenylethyl)-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739142
1-(2-phenylethyl)-3-[(1R,2S,6R,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124739144
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119838492
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
(2R,3R)-2-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]oxane-3-carboxamide
CID 129401715

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The IUPAC name of 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea (CID 124829821) is 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea.
What is the SMILES notation for 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The canonical SMILES for 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is O=C(NCc1ccc(Cn2cncn2)cc1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]21.
What is the InChIKey of 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
The InChIKey is QPBXCKHVUSMLJE-SWBPCFCJSA-N. The full InChI is InChI=1S/C21H27N5O/c27-21(25-20-9-16-8-19(20)18-3-1-2-17(16)18)23-10-14-4-6-15(7-5-14)11-26-13-22-12-24-26/h4-7,12-13,16-20H,1-3,8-11H2,(H2,23,25,27)/t16-,17-,18+,19+,20-/m1/s1.
What are the key properties of 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea?
1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea has a molecular weight of 365.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea is sourced from PubChem (CID 124829821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).