2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide

C12H14ClN5O2S — CID 61047563

IUPAC2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide
SMILESCN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccnc(Cl)c1
InChIInChI=1S/C12H14ClN5O2S/c1-17(8-12-16-15-11-3-2-6-18(11)12)21(19,20)9-4-5-14-10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyPQJMFNCBSNVUIS-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.09
Rot. Bonds4

About 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide

2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide (PubChem CID 61047563) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide
PubChem CID61047563
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide
SMILESCN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccnc(Cl)c1
InChIInChI=1S/C12H14ClN5O2S/c1-17(8-12-16-15-11-3-2-6-18(11)12)21(19,20)9-4-5-14-10(13)7-9/h4-5,7H,2-3,6,8H2,1H3
InChIKeyPQJMFNCBSNVUIS-UHFFFAOYSA-N
XLogP1.09
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbenzenesulfonamide
CID 16588358
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 61051895
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 61050922
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932
2-chloro-N-(2-cyanoethyl)-N-methylpyridine-4-sulfonamide
CID 61003109
2-chloro-N-methyl-N-(2-methylcyclohexyl)pyridine-4-sulfonamide
CID 61046115
2-chloro-N-cyclopentyl-N-ethylpyridine-4-sulfonamide
CID 54896063
2-chloro-N-(cyclopropylmethyl)-N-ethylpyridine-4-sulfonamide
CID 63957203
2-chloro-N-(2-cyanopropyl)-N-methylpyridine-4-sulfonamide
CID 61046101
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
2-chloro-N-methyl-N-(3-phenylpropyl)pyridine-4-sulfonamide
CID 61053398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide?
The IUPAC name of 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide (CID 61047563) is 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide.
What is the SMILES notation for 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide?
The canonical SMILES for 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide is CN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide?
The InChIKey is PQJMFNCBSNVUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-17(8-12-16-15-11-3-2-6-18(11)12)21(19,20)9-4-5-14-10(13)7-9/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide?
2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide has a molecular weight of 327.80 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyridine-4-sulfonamide is sourced from PubChem (CID 61047563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).