(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide

C20H22ClN5O3 — CID 1223787

IUPAC(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN5O3/c1-12-2-3-15(5-16(12)26(28)29)23-17(27)19-6-13-4-14(7-19)9-20(8-13,10-19)25-11-22-18(21)24-25/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,23,27)/t13-,14+,19?,20?
InChIKeyYUKCPSYYJZSDEQ-LWYUSKRHSA-N
MW415.88 g/mol
LogP4.08
Rot. Bonds4

About (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide

(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide (PubChem CID 1223787) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
PubChem CID1223787
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN5O3/c1-12-2-3-15(5-16(12)26(28)29)23-17(27)19-6-13-4-14(7-19)9-20(8-13,10-19)25-11-22-18(21)24-25/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,23,27)/t13-,14+,19?,20?
InChIKeyYUKCPSYYJZSDEQ-LWYUSKRHSA-N
XLogP4.08
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
CID 1075134
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
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
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
methyl 2-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 4305270
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-(4-ethoxy-2-nitrophenyl)adamantane-1-carboxamide
CID 4319439
3-(3-chloro-1,2,4-triazol-1-yl)-N-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798
3-(3-chloro-1,2,4-triazol-1-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]adamantane-1-carboxamide
CID 19345772

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide (CID 1223787) is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide is Cc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1[N+](=O)[O-].
What is the InChIKey of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is YUKCPSYYJZSDEQ-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-2-3-15(5-16(12)26(28)29)23-17(27)19-6-13-4-14(7-19)9-20(8-13,10-19)25-11-22-18(21)24-25/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,23,27)/t13-,14+,19?,20?.
What are the key properties of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide?
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 1223787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).