4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide

C9H8ClN5S — CID 63092185

IUPAC4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H8ClN5S/c10-5-1-2-6(8(11)12)7(3-5)16-9-13-4-14-15-9/h1-4H,(H3,11,12)(H,13,14,15)
InChIKeyMXZAWLMHYNGJTJ-UHFFFAOYSA-N
MW253.72 g/mol
LogP1.89
Rot. Bonds3

About 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide

4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide (PubChem CID 63092185) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
PubChem CID63092185
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1Sc1ncn[nH]1
InChIInChI=1S/C9H8ClN5S/c10-5-1-2-6(8(11)12)7(3-5)16-9-13-4-14-15-9/h1-4H,(H3,11,12)(H,13,14,15)
InChIKeyMXZAWLMHYNGJTJ-UHFFFAOYSA-N
XLogP1.89
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-chloro-2-(3,4-difluorophenyl)sulfanylbenzenecarboximidamide
CID 55180228
4-chloro-2-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 55179845
4-chloro-2-(2,5-dimethylphenyl)sulfanylbenzenecarboximidamide
CID 63093373
2-[5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 114865862
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzenecarboximidamide
CID 79683366
2-[(5-chloro-2-pyridinyl)sulfanyl]-4-methoxybenzenecarboximidamide
CID 81302486
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66104275
5-chloro-2-(2,2-difluoroethoxy)benzenecarboximidamide
CID 82004072
5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 56772874
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 63537455
2-bromo-4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 107537045
5-(2-chloro-3-fluorophenyl)sulfanyl-1H-1,2,4-triazole
CID 141410483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide (CID 63092185) is 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1Sc1ncn[nH]1.
What is the InChIKey of 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
The InChIKey is MXZAWLMHYNGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/c10-5-1-2-6(8(11)12)7(3-5)16-9-13-4-14-15-9/h1-4H,(H3,11,12)(H,13,14,15).
What are the key properties of 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide?
4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide has a molecular weight of 253.72 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 63092185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).