N-[3-(tetrazol-1-yl)phenyl]thian-3-amine

C12H15N5S — CID 55129735

IUPACN-[3-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESc1cc(NC2CCCSC2)cc(-n2cnnn2)c1
InChIInChI=1S/C12H15N5S/c1-3-10(14-11-4-2-6-18-8-11)7-12(5-1)17-9-13-15-16-17/h1,3,5,7,9,11,14H,2,4,6,8H2
InChIKeyIXHIZBMERMBUSM-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.97
Rot. Bonds3

About N-[3-(tetrazol-1-yl)phenyl]thian-3-amine

N-[3-(tetrazol-1-yl)phenyl]thian-3-amine (PubChem CID 55129735) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[3-(tetrazol-1-yl)phenyl]thian-3-amine.

Molecular Properties

Compound NameN-[3-(tetrazol-1-yl)phenyl]thian-3-amine
PubChem CID55129735
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC NameN-[3-(tetrazol-1-yl)phenyl]thian-3-amine
SMILESc1cc(NC2CCCSC2)cc(-n2cnnn2)c1
InChIInChI=1S/C12H15N5S/c1-3-10(14-11-4-2-6-18-8-11)7-12(5-1)17-9-13-15-16-17/h1,3,5,7,9,11,14H,2,4,6,8H2
InChIKeyIXHIZBMERMBUSM-UHFFFAOYSA-N
XLogP1.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(tetrazol-1-yl)phenyl]thian-3-amine?
The IUPAC name of N-[3-(tetrazol-1-yl)phenyl]thian-3-amine (CID 55129735) is N-[3-(tetrazol-1-yl)phenyl]thian-3-amine.
What is the SMILES notation for N-[3-(tetrazol-1-yl)phenyl]thian-3-amine?
The canonical SMILES for N-[3-(tetrazol-1-yl)phenyl]thian-3-amine is c1cc(NC2CCCSC2)cc(-n2cnnn2)c1.
What is the InChIKey of N-[3-(tetrazol-1-yl)phenyl]thian-3-amine?
The InChIKey is IXHIZBMERMBUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-3-10(14-11-4-2-6-18-8-11)7-12(5-1)17-9-13-15-16-17/h1,3,5,7,9,11,14H,2,4,6,8H2.
What are the key properties of N-[3-(tetrazol-1-yl)phenyl]thian-3-amine?
N-[3-(tetrazol-1-yl)phenyl]thian-3-amine has a molecular weight of 261.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tetrazol-1-yl)phenyl]thian-3-amine is sourced from PubChem (CID 55129735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).