(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide

C24H23ClN6O4 — CID 1075134

IUPAC(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C24H23ClN6O4/c25-22-27-14-30(29-22)24-10-15-4-16(11-24)9-23(8-15,13-24)21(32)28-17-5-18(31(33)34)7-20(6-17)35-19-2-1-3-26-12-19/h1-3,5-7,12,14-16H,4,8-11,13H2,(H,28,32)/t15-,16+,23?,24?
InChIKeyUMKAVTNNQZVASU-NYRSABAFSA-N
MW494.94 g/mol
LogP4.96
Rot. Bonds6

About (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide

(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide (PubChem CID 1075134) has the molecular formula C24H23ClN6O4 and a molecular weight of 494.94 g/mol. Its IUPAC name is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
PubChem CID1075134
Molecular FormulaC24H23ClN6O4
Molecular Weight494.94 g/mol
Exact Mass494.15
IUPAC Name(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2
InChIInChI=1S/C24H23ClN6O4/c25-22-27-14-30(29-22)24-10-15-4-16(11-24)9-23(8-15,13-24)21(32)28-17-5-18(31(33)34)7-20(6-17)35-19-2-1-3-26-12-19/h1-3,5-7,12,14-16H,4,8-11,13H2,(H,28,32)/t15-,16+,23?,24?
InChIKeyUMKAVTNNQZVASU-NYRSABAFSA-N
XLogP4.96
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
CID 4684686
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(4-methyl-3-nitrophenyl)adamantane-1-carboxamide
CID 1223787
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
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-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
(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-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3,4-dichlorophenyl)adamantane-1-carboxamide
CID 1001312
2-(2-methylphenoxy)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1240406
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide (CID 1075134) is (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide is O=C(Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2.
What is the InChIKey of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
The InChIKey is UMKAVTNNQZVASU-NYRSABAFSA-N. The full InChI is InChI=1S/C24H23ClN6O4/c25-22-27-14-30(29-22)24-10-15-4-16(11-24)9-23(8-15,13-24)21(32)28-17-5-18(31(33)34)7-20(6-17)35-19-2-1-3-26-12-19/h1-3,5-7,12,14-16H,4,8-11,13H2,(H,28,32)/t15-,16+,23?,24?.
What are the key properties of (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide?
(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide has a molecular weight of 494.94 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 1075134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).