5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C11H12ClN5S — CID 63537455

IUPAC5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C11H12ClN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1-2H3,(H3,13,14)
InChIKeyVABKJVMWYRMBTQ-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.21
Rot. Bonds3

About 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 63537455) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID63537455
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1Sc1nnc(C)n1C
InChIInChI=1S/C11H12ClN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1-2H3,(H3,13,14)
InChIKeyVABKJVMWYRMBTQ-UHFFFAOYSA-N
XLogP2.21
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(1-methylimidazol-2-yl)sulfanylbenzenecarboximidamide
CID 62493763
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
2-tert-butylsulfanyl-5-chlorobenzenecarboximidamide
CID 62494946
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63538783
2-(2-bromophenyl)sulfanyl-5-chlorobenzenecarboximidamide
CID 62494952
5-chloro-2-(2-methoxyphenyl)sulfanylbenzenecarboximidamide
CID 62495109
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 63539556
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4,6-dimethylpyridine-3-carboximidamide
CID 63537457
N-[[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 114864671
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790495
methyl 5-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 63424232

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 63537455) is 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1Sc1nnc(C)n1C.
What is the InChIKey of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is VABKJVMWYRMBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c1-6-15-16-11(17(6)2)18-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1-2H3,(H3,13,14).
What are the key properties of 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 281.77 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 63537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).