N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H14FN5O3S — CID 26008405

IUPACN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN5O3S/c19-13-3-1-2-12-14(6-7-28-17(12)13)22-18(25)11-4-5-15(16(8-11)24(26)27)23-10-20-9-21-23/h1-5,8-10,14H,6-7H2,(H,22,25)/t14-/m1/s1
InChIKeyRXVZMZIZWWXEPL-CQSZACIVSA-N
MW399.41 g/mol
LogP3.28
Rot. Bonds4

About N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 26008405) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID26008405
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC NameN-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN5O3S/c19-13-3-1-2-12-14(6-7-28-17(12)13)22-18(25)11-4-5-15(16(8-11)24(26)27)23-10-20-9-21-23/h1-5,8-10,14H,6-7H2,(H,22,25)/t14-/m1/s1
InChIKeyRXVZMZIZWWXEPL-CQSZACIVSA-N
XLogP3.28
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 26008405) is N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(N[C@@H]1CCSc2c(F)cccc21)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is RXVZMZIZWWXEPL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c19-13-3-1-2-12-14(6-7-28-17(12)13)22-18(25)11-4-5-15(16(8-11)24(26)27)23-10-20-9-21-23/h1-5,8-10,14H,6-7H2,(H,22,25)/t14-/m1/s1.
What are the key properties of N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 399.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 26008405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).