1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea

C16H22N8O — CID 98318877

IUPAC1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
SMILESCc1nc(NC(=O)NC23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)n[nH]1
InChIInChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)/t11-,12-,15?,16?/m0/s1
InChIKeyGCGAYICLBGJUCQ-RBAVJSINSA-N
MW342.41 g/mol
LogP1.57
Rot. Bonds3

About 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea

1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea (PubChem CID 98318877) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
PubChem CID98318877
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea
SMILESCc1nc(NC(=O)NC23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)n[nH]1
InChIInChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)/t11-,12-,15?,16?/m0/s1
InChIKeyGCGAYICLBGJUCQ-RBAVJSINSA-N
XLogP1.57
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-methylfuran-2-yl)-N-[3-(1,2,4-triazol-1-yl)-1-adamantyl]benzamide
CID 131947036
N-[3-(3-methyl-1,2,4-triazol-1-yl)-1-adamantyl]acetamide
CID 3995040
(5R,7R)-N-(2-bromo-4,6-difluorophenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98370849
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19579722
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 156599934
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98123993
(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 40554294
N-(2,3-dihydro-1H-inden-5-yl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4140666
methyl 3-[[(5S,7R)-3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 1017842
1-(1-ethyltetrazol-5-yl)-3-[(5R,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]urea
CID 31053753
1-butyl-3-methyl-5-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]-1,2,4-triazole
CID 98293218

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The IUPAC name of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea (CID 98318877) is 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea.
What is the SMILES notation for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The canonical SMILES for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea is Cc1nc(NC(=O)NC23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)n[nH]1.
What is the InChIKey of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
The InChIKey is GCGAYICLBGJUCQ-RBAVJSINSA-N. The full InChI is InChI=1S/C16H22N8O/c1-10-19-13(23-22-10)20-14(25)21-15-3-11-2-12(4-15)6-16(5-11,7-15)24-9-17-8-18-24/h8-9,11-12H,2-7H2,1H3,(H3,19,20,21,22,23,25)/t11-,12-,15?,16?/m0/s1.
What are the key properties of 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea?
1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea has a molecular weight of 342.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[(5S,7S)-3-(1,2,4-triazol-1-yl)-1-adamantyl]urea is sourced from PubChem (CID 98318877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).