5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline

C10H10N6O2S — CID 106752180

IUPAC5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O2S/c11-8-5-7(3-4-9(8)16(17)18)19-10-12-13-14-15(10)6-1-2-6/h3-6H,1-2,11H2
InChIKeyKYCGPKOBFLVZGK-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.65
Rot. Bonds4

About 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline

5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline (PubChem CID 106752180) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound Name5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
PubChem CID106752180
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline
SMILESNc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N6O2S/c11-8-5-7(3-4-9(8)16(17)18)19-10-12-13-14-15(10)6-1-2-6/h3-6H,1-2,11H2
InChIKeyKYCGPKOBFLVZGK-UHFFFAOYSA-N
XLogP1.65
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-5-(3-ethoxy-4-nitrophenyl)sulfanyltetrazole
CID 133426657
5-(1-methyltetrazol-5-yl)sulfanyl-2-nitroaniline
CID 106752169
5-(1-cyclopentyltetrazol-5-yl)sulfanyl-2-methylaniline
CID 55132300
[3-(1-cyclopropyltetrazol-5-yl)sulfanyl-5-nitrophenyl]hydrazine
CID 80920032
4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 55240671
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylbenzonitrile
CID 81282782
4-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-3-nitrobenzamide
CID 60567794
1-cyclopentyl-5-(3-fluoro-5-nitrophenyl)sulfanyltetrazole
CID 80752567
2-chloro-4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzoic acid
CID 55153568
[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-nitrophenyl]hydrazine
CID 62250630
1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
CID 122143772
[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methanol
CID 63814749

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The IUPAC name of 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline (CID 106752180) is 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline.
What is the SMILES notation for 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The canonical SMILES for 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline is Nc1cc(Sc2nnnn2C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline?
The InChIKey is KYCGPKOBFLVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2S/c11-8-5-7(3-4-9(8)16(17)18)19-10-12-13-14-15(10)6-1-2-6/h3-6H,1-2,11H2.
What are the key properties of 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline?
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline has a molecular weight of 278.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 106752180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).