3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide

C8H13ClN4O2S — CID 114389008

IUPAC3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCl)nc1C
InChIInChI=1S/C8H13ClN4O2S/c1-6-7(2)11-12-8(10-6)13-16(14,15)5-3-4-9/h3-5H2,1-2H3,(H,10,12,13)
InChIKeyPKILQEQKVAXCMC-UHFFFAOYSA-N
MW264.74 g/mol
LogP0.86
Rot. Bonds5

About 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide

3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide (PubChem CID 114389008) has the molecular formula C8H13ClN4O2S and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide
PubChem CID114389008
Molecular FormulaC8H13ClN4O2S
Molecular Weight264.74 g/mol
Exact Mass264.04
IUPAC Name3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide
SMILESCc1nnc(NS(=O)(=O)CCCCl)nc1C
InChIInChI=1S/C8H13ClN4O2S/c1-6-7(2)11-12-8(10-6)13-16(14,15)5-3-4-9/h3-5H2,1-2H3,(H,10,12,13)
InChIKeyPKILQEQKVAXCMC-UHFFFAOYSA-N
XLogP0.86
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5,6-Dimethyl-1,2,4-triazin-3-yl)-3-(1,2,2-trichloroethylsulfonyl)urea
CID 53768328
1-(5,6-Dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea
CID 151161004
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)amino]-N-ethylethanesulfonamide
CID 104924254
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-hydroxypropane-1-sulfonamide
CID 105993103
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-hydroxybutane-1-sulfonamide
CID 105993124
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-hydroxypropane-2-sulfonamide
CID 105993130
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(propylamino)propane-1-sulfonamide
CID 106082946
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(ethylamino)butane-1-sulfonamide
CID 106082963
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(methylamino)butane-1-sulfonamide
CID 106082964
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106082965
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106082981
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(ethylamino)propane-1-sulfonamide
CID 106082982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide (CID 114389008) is 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide is Cc1nnc(NS(=O)(=O)CCCCl)nc1C.
What is the InChIKey of 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide?
The InChIKey is PKILQEQKVAXCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O2S/c1-6-7(2)11-12-8(10-6)13-16(14,15)5-3-4-9/h3-5H2,1-2H3,(H,10,12,13).
What are the key properties of 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide?
3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide has a molecular weight of 264.74 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5,6-dimethyl-1,2,4-triazin-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 114389008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).