2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide

C13H14N6O3S — CID 51244965

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N6O3S/c1-8(23-13-15-16-17-18(13)10-5-6-10)12(20)14-9-3-2-4-11(7-9)19(21)22/h2-4,7-8,10H,5-6H2,1H3,(H,14,20)
InChIKeyJXNWAJBOZVPIBH-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.04
Rot. Bonds6

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide (PubChem CID 51244965) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
PubChem CID51244965
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1nnnn1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N6O3S/c1-8(23-13-15-16-17-18(13)10-5-6-10)12(20)14-9-3-2-4-11(7-9)19(21)22/h2-4,7-8,10H,5-6H2,1H3,(H,14,20)
InChIKeyJXNWAJBOZVPIBH-UHFFFAOYSA-N
XLogP2.04
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.04
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

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide
CID 51258543
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 46642116
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 16961456
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
CID 5027055
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24519960
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 7907611

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide (CID 51244965) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide is CC(Sc1nnnn1C1CC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
The InChIKey is JXNWAJBOZVPIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-8(23-13-15-16-17-18(13)10-5-6-10)12(20)14-9-3-2-4-11(7-9)19(21)22/h2-4,7-8,10H,5-6H2,1H3,(H,14,20).
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide has a molecular weight of 334.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 51244965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).