methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

C21H23ClN4O3 — CID 4305270

IUPACmethyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C21H23ClN4O3/c1-29-17(27)15-4-2-3-5-16(15)24-18(28)20-7-13-6-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h2-5,12-14H,6-11H2,1H3,(H,24,28)
InChIKeyVWYODXVPXYOCPE-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.65
Rot. Bonds4

About methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate

methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (PubChem CID 4305270) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
PubChem CID4305270
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Namemethyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C21H23ClN4O3/c1-29-17(27)15-4-2-3-5-16(15)24-18(28)20-7-13-6-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h2-5,12-14H,6-11H2,1H3,(H,24,28)
InChIKeyVWYODXVPXYOCPE-UHFFFAOYSA-N
XLogP3.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
3-(3-chloro-1,2,4-triazol-1-yl)-N-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2-iodophenyl)adamantane-1-carboxamide
CID 3345236
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
CID 98310864
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]adamantane-1-carboxamide
CID 19411789
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 994304
N-(2-ethylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19579722
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
3-(3-bromo-1,2,4-triazol-1-yl)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
CID 4158749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate (CID 4305270) is methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C12CC3CC(C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
The InChIKey is VWYODXVPXYOCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-29-17(27)15-4-2-3-5-16(15)24-18(28)20-7-13-6-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h2-5,12-14H,6-11H2,1H3,(H,24,28).
What are the key properties of methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate?
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate has a molecular weight of 414.89 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 4305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).