3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide

C20H27ClN6O — CID 19290374

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1ncc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1C
InChIInChI=1S/C20H27ClN6O/c1-3-26-13(2)16(10-24-26)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,11-19)27-12-23-18(21)25-27/h10,12,14-15H,3-9,11H2,1-2H3,(H,22,28)
InChIKeyNBFWBYCOUFTVRT-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.07
Rot. Bonds5

About 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide

3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 19290374) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID19290374
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCCn1ncc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1C
InChIInChI=1S/C20H27ClN6O/c1-3-26-13(2)16(10-24-26)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,11-19)27-12-23-18(21)25-27/h10,12,14-15H,3-9,11H2,1-2H3,(H,22,28)
InChIKeyNBFWBYCOUFTVRT-UHFFFAOYSA-N
XLogP3.07
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
3-(3-bromo-1,2,4-triazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 19294479
4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400203
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 4305270
(5S,7S)-3-(3-chloro-1,2,4-triazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]adamantane-1-carboxamide
CID 98310864
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantan-1-ol
CID 709729
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-(1,5-dimethylpyrazol-4-yl)adamantane-1-carboxamide
CID 19399614
[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 51422215

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide (CID 19290374) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is CCn1ncc(CNC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c1C.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is NBFWBYCOUFTVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-3-26-13(2)16(10-24-26)9-22-17(28)19-5-14-4-15(6-19)8-20(7-14,11-19)27-12-23-18(21)25-27/h10,12,14-15H,3-9,11H2,1-2H3,(H,22,28).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 19290374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).