N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine

C14H16N6O2S3 — CID 18708962

IUPACN,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine
SMILESCN(C)CCCn1c(Sc2ncc([N+](=O)[O-])s2)nnc1-c1cccs1
InChIInChI=1S/C14H16N6O2S3/c1-18(2)6-4-7-19-12(10-5-3-8-23-10)16-17-13(19)25-14-15-9-11(24-14)20(21)22/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyKKCVNUZAIAWJHU-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.47
Rot. Bonds8

About N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine

N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine (PubChem CID 18708962) has the molecular formula C14H16N6O2S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine
PubChem CID18708962
Molecular FormulaC14H16N6O2S3
Molecular Weight396.52 g/mol
Exact Mass396.05
IUPAC NameN,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine
SMILESCN(C)CCCn1c(Sc2ncc([N+](=O)[O-])s2)nnc1-c1cccs1
InChIInChI=1S/C14H16N6O2S3/c1-18(2)6-4-7-19-12(10-5-3-8-23-10)16-17-13(19)25-14-15-9-11(24-14)20(21)22/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyKKCVNUZAIAWJHU-UHFFFAOYSA-N
XLogP3.47
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine (CID 18708962) is N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine is CN(C)CCCn1c(Sc2ncc([N+](=O)[O-])s2)nnc1-c1cccs1.
What is the InChIKey of N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine?
The InChIKey is KKCVNUZAIAWJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S3/c1-18(2)6-4-7-19-12(10-5-3-8-23-10)16-17-13(19)25-14-15-9-11(24-14)20(21)22/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine?
N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine has a molecular weight of 396.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propan-1-amine is sourced from PubChem (CID 18708962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).