3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide

C24H27BrN6O — CID 19346308

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C24H27BrN6O/c1-16-4-2-3-5-19(16)12-30-13-20(11-27-30)28-21(32)23-7-17-6-18(8-23)10-24(9-17,14-23)31-15-26-22(25)29-31/h2-5,11,13,15,17-18H,6-10,12,14H2,1H3,(H,28,32)
InChIKeyLNPVQAVWPNZIEZ-UHFFFAOYSA-N
MW495.43 g/mol
LogP4.53
Rot. Bonds5

About 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide (PubChem CID 19346308) has the molecular formula C24H27BrN6O and a molecular weight of 495.43 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
PubChem CID19346308
Molecular FormulaC24H27BrN6O
Molecular Weight495.43 g/mol
Exact Mass494.14
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1
InChIInChI=1S/C24H27BrN6O/c1-16-4-2-3-5-19(16)12-30-13-20(11-27-30)28-21(32)23-7-17-6-18(8-23)10-24(9-17,14-23)31-15-26-22(25)29-31/h2-5,11,13,15,17-18H,6-10,12,14H2,1H3,(H,28,32)
InChIKeyLNPVQAVWPNZIEZ-UHFFFAOYSA-N
XLogP4.53
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide
CID 19412649
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
N-(4-bromophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4057724
(5S,7S)-N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98171047
N-(3-anilinophenyl)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 4598001
3-(3-bromo-1,2,4-triazol-1-yl)-N-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
CID 19399614
butyl 4-[[(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98310824
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
2-(1-adamantyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19346302
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19392727

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide (CID 19346308) is 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide is Cc1ccccc1Cn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)cn1.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
The InChIKey is LNPVQAVWPNZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN6O/c1-16-4-2-3-5-19(16)12-30-13-20(11-27-30)28-21(32)23-7-17-6-18(8-23)10-24(9-17,14-23)31-15-26-22(25)29-31/h2-5,11,13,15,17-18H,6-10,12,14H2,1H3,(H,28,32).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide?
3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide has a molecular weight of 495.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19346308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).