N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide

C8H11ClN6O2S — CID 14858468

IUPACN-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide
SMILESCN1CN=C(N[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C8H11ClN6O2S/c1-13-4-11-8(12-15(16)17)14(5-13)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3,(H,11,12)
InChIKeyPUDCRNLWGSECKX-UHFFFAOYSA-N
MW290.74 g/mol
LogP0.60
Rot. Bonds3

About N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide

N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide (PubChem CID 14858468) has the molecular formula C8H11ClN6O2S and a molecular weight of 290.74 g/mol. Its IUPAC name is N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide.

Molecular Properties

Compound NameN-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide
PubChem CID14858468
Molecular FormulaC8H11ClN6O2S
Molecular Weight290.74 g/mol
Exact Mass290.04
IUPAC NameN-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide
SMILESCN1CN=C(N[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
InChIInChI=1S/C8H11ClN6O2S/c1-13-4-11-8(12-15(16)17)14(5-13)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3,(H,11,12)
InChIKeyPUDCRNLWGSECKX-UHFFFAOYSA-N
XLogP0.60
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide?
The IUPAC name of N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide (CID 14858468) is N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide.
What is the SMILES notation for N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide?
The canonical SMILES for N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide is CN1CN=C(N[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1.
What is the InChIKey of N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide?
The InChIKey is PUDCRNLWGSECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6O2S/c1-13-4-11-8(12-15(16)17)14(5-13)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3,(H,11,12).
What are the key properties of N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide?
N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide has a molecular weight of 290.74 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2,4-dihydro-1,3,5-triazin-6-yl]nitramide is sourced from PubChem (CID 14858468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).