N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine

C13H17N5S — CID 115595882

IUPACN-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine
SMILESc1ccc(-n2nnnc2CNC2CCSCC2)cc1
InChIInChI=1S/C13H17N5S/c1-2-4-12(5-3-1)18-13(15-16-17-18)10-14-11-6-8-19-9-7-11/h1-5,11,14H,6-10H2
InChIKeyUSABVCLNGXJQRE-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.65
Rot. Bonds4

About N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine

N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine (PubChem CID 115595882) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine
PubChem CID115595882
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC NameN-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine
SMILESc1ccc(-n2nnnc2CNC2CCSCC2)cc1
InChIInChI=1S/C13H17N5S/c1-2-4-12(5-3-1)18-13(15-16-17-18)10-14-11-6-8-19-9-7-11/h1-5,11,14H,6-10H2
InChIKeyUSABVCLNGXJQRE-UHFFFAOYSA-N
XLogP1.65
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-phenyltetrazol-5-yl)methyl]cyclooctanamine
CID 60673062
4-methyl-N-[(1-phenyltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 60672744
1,1-dicyclopropyl-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 60714049
N-[(1-naphthalen-2-yltetrazol-5-yl)methyl]cyclopropanamine
CID 62762601
N-[[1-(4-ethylphenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 55109524
2,2-dimethyl-N-[(1-phenyltetrazol-5-yl)methyl]cyclohexan-1-amine
CID 79870597
(6S)-2-ethyl-N-[(1-phenyltetrazol-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95340139
1-(4-methylcyclohexyl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 63243666
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-[(1-phenylpyrazol-3-yl)methyl]thian-4-amine
CID 115595875
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine;hydrochloride
CID 3031919

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine?
The IUPAC name of N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine (CID 115595882) is N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine is c1ccc(-n2nnnc2CNC2CCSCC2)cc1.
What is the InChIKey of N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine?
The InChIKey is USABVCLNGXJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-2-4-12(5-3-1)18-13(15-16-17-18)10-14-11-6-8-19-9-7-11/h1-5,11,14H,6-10H2.
What are the key properties of N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine?
N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine has a molecular weight of 275.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyltetrazol-5-yl)methyl]thian-4-amine is sourced from PubChem (CID 115595882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).