2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide

C14H17ClN6O3S — CID 46639090

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H17ClN6O3S/c1-8(25-13-17-18-19-20(13)14(2,3)4)12(22)16-11-7-9(21(23)24)5-6-10(11)15/h5-8H,1-4H3,(H,16,22)
InChIKeyRRVSHLUOMYDCIX-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.11
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide

2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 46639090) has the molecular formula C14H17ClN6O3S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
PubChem CID46639090
Molecular FormulaC14H17ClN6O3S
Molecular Weight384.85 g/mol
Exact Mass384.08
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1C(C)(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H17ClN6O3S/c1-8(25-13-17-18-19-20(13)14(2,3)4)12(22)16-11-7-9(21(23)24)5-6-10(11)15/h5-8H,1-4H3,(H,16,22)
InChIKeyRRVSHLUOMYDCIX-UHFFFAOYSA-N
XLogP3.11
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
N-(2-chloro-5-nitrophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18078030
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785100
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55445067
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 8021952
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide (CID 46639090) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide is CC(Sc1nnnn1C(C)(C)C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide?
The InChIKey is RRVSHLUOMYDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O3S/c1-8(25-13-17-18-19-20(13)14(2,3)4)12(22)16-11-7-9(21(23)24)5-6-10(11)15/h5-8H,1-4H3,(H,16,22).
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 384.85 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 46639090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).