1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile

C28H21ClN7O5P — CID 53349242

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc(Cl)nc2)c1NC(c1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C28H21ClN7O5P/c29-26-16-11-20(18-31-26)19-35-27(25(17-30)33-34-35)32-28(21-12-14-22(15-13-21)36(37)38)42(39,40-23-7-3-1-4-8-23)41-24-9-5-2-6-10-24/h1-16,18,28,32H,19H2
InChIKeyTWCUFSKQYLAHJH-UHFFFAOYSA-N
MW601.95 g/mol
LogP6.62
Rot. Bonds11

About 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile

1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile (PubChem CID 53349242) has the molecular formula C28H21ClN7O5P and a molecular weight of 601.95 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile
PubChem CID53349242
Molecular FormulaC28H21ClN7O5P
Molecular Weight601.95 g/mol
Exact Mass601.10
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccc(Cl)nc2)c1NC(c1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C28H21ClN7O5P/c29-26-16-11-20(18-31-26)19-35-27(25(17-30)33-34-35)32-28(21-12-14-22(15-13-21)36(37)38)42(39,40-23-7-3-1-4-8-23)41-24-9-5-2-6-10-24/h1-16,18,28,32H,19H2
InChIKeyTWCUFSKQYLAHJH-UHFFFAOYSA-N
XLogP6.62
TPSA158.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.95
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-1-[(4-nitrophenyl)methyl]triazole-4-carbonitrile
CID 82204141
5-[anilino(diphenoxyphosphoryl)methyl]pyridine-2-carbonitrile
CID 169148100
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 98536281
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278119
5-amino-1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-7-phenyl-3,7-dihydro-2H-imidazo[1,2-a]pyridine-6-carbonitrile
CID 45278118
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 94943673
1-chloro-4-[(1S)-1-diphenoxyphosphoryl-2-nitroethyl]benzene
CID 102086867
N-[bis(diphenoxyphosphoryl)methyl]-2-nitro-1,3-thiazol-5-amine
CID 53230852

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile (CID 53349242) is 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile is N#Cc1nnn(Cc2ccc(Cl)nc2)c1NC(c1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile?
The InChIKey is TWCUFSKQYLAHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN7O5P/c29-26-16-11-20(18-31-26)19-35-27(25(17-30)33-34-35)32-28(21-12-14-22(15-13-21)36(37)38)42(39,40-23-7-3-1-4-8-23)41-24-9-5-2-6-10-24/h1-16,18,28,32H,19H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile?
1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile has a molecular weight of 601.95 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-5-[[diphenoxyphosphoryl-(4-nitrophenyl)methyl]amino]triazole-4-carbonitrile is sourced from PubChem (CID 53349242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).