3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine

C16H16ClN3 — CID 129373371

IUPAC3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine
SMILESClc1ccc([C@@H](C2=NCCNN2)c2ccccc2)cc1
InChIInChI=1S/C16H16ClN3/c17-14-8-6-13(7-9-14)15(12-4-2-1-3-5-12)16-18-10-11-19-20-16/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m0/s1
InChIKeyCYVJNUPECIMGIT-HNNXBMFYSA-N
MW285.78 g/mol
LogP2.98
Rot. Bonds3

About 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine

3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine (PubChem CID 129373371) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine.

Molecular Properties

Compound Name3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine
PubChem CID129373371
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine
SMILESClc1ccc([C@@H](C2=NCCNN2)c2ccccc2)cc1
InChIInChI=1S/C16H16ClN3/c17-14-8-6-13(7-9-14)15(12-4-2-1-3-5-12)16-18-10-11-19-20-16/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m0/s1
InChIKeyCYVJNUPECIMGIT-HNNXBMFYSA-N
XLogP2.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine?
The IUPAC name of 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine (CID 129373371) is 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine.
What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine?
The canonical SMILES for 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine is Clc1ccc([C@@H](C2=NCCNN2)c2ccccc2)cc1.
What is the InChIKey of 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine?
The InChIKey is CYVJNUPECIMGIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClN3/c17-14-8-6-13(7-9-14)15(12-4-2-1-3-5-12)16-18-10-11-19-20-16/h1-9,15,19H,10-11H2,(H,18,20)/t15-/m0/s1.
What are the key properties of 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine?
3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine has a molecular weight of 285.78 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chlorophenyl)-phenylmethyl]-1,2,5,6-tetrahydro-1,2,4-triazine is sourced from PubChem (CID 129373371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).