2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide

C16H13Cl2N5OS — CID 4750116

IUPAC2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
SMILESO=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5OS/c17-11-6-7-13(14(18)10-11)15(24)19-8-9-25-16-20-21-22-23(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,24)
InChIKeyWEUJMQHFDHLEFE-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.49
Rot. Bonds6

About 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide

2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide (PubChem CID 4750116) has the molecular formula C16H13Cl2N5OS and a molecular weight of 394.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
PubChem CID4750116
Molecular FormulaC16H13Cl2N5OS
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide
SMILESO=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2N5OS/c17-11-6-7-13(14(18)10-11)15(24)19-8-9-25-16-20-21-22-23(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,24)
InChIKeyWEUJMQHFDHLEFE-UHFFFAOYSA-N
XLogP3.49
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621321
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
1-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]-3-prop-2-enylthiourea
CID 7573949
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158619
N-(5-chloro-2-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757140
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 1348349
N-(4-chlorophenyl)-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]carbamate
CID 22305422

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide (CID 4750116) is 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide is O=C(NCCSc1nnnn1-c1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
The InChIKey is WEUJMQHFDHLEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5OS/c17-11-6-7-13(14(18)10-11)15(24)19-8-9-25-16-20-21-22-23(16)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,19,24).
What are the key properties of 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide?
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide has a molecular weight of 394.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzamide is sourced from PubChem (CID 4750116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).