6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine

C9H16ClN9 — CID 6440128

IUPAC6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine
SMILESCCNc1nc(Cl)nc(NCC)n1.Nc1ncn[nH]1
InChIInChI=1S/C7H12ClN5.C2H4N4/c1-3-9-6-11-5(8)12-7(13-6)10-4-2;3-2-4-1-5-6-2/h3-4H2,1-2H3,(H2,9,10,11,12,13);1H,(H3,3,4,5,6)
InChIKeyQRRLMJRIOPVBCX-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.78
Rot. Bonds4

About 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine

6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine (PubChem CID 6440128) has the molecular formula C9H16ClN9 and a molecular weight of 285.74 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine
PubChem CID6440128
Molecular FormulaC9H16ClN9
Molecular Weight285.74 g/mol
Exact Mass285.12
IUPAC Name6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine
SMILESCCNc1nc(Cl)nc(NCC)n1.Nc1ncn[nH]1
InChIInChI=1S/C7H12ClN5.C2H4N4/c1-3-9-6-11-5(8)12-7(13-6)10-4-2;3-2-4-1-5-6-2/h3-4H2,1-2H3,(H2,9,10,11,12,13);1H,(H3,3,4,5,6)
InChIKeyQRRLMJRIOPVBCX-UHFFFAOYSA-N
XLogP0.78
TPSA130.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine?
The IUPAC name of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine (CID 6440128) is 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine?
The canonical SMILES for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine is CCNc1nc(Cl)nc(NCC)n1.Nc1ncn[nH]1.
What is the InChIKey of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine?
The InChIKey is QRRLMJRIOPVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN5.C2H4N4/c1-3-9-6-11-5(8)12-7(13-6)10-4-2;3-2-4-1-5-6-2/h3-4H2,1-2H3,(H2,9,10,11,12,13);1H,(H3,3,4,5,6).
What are the key properties of 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine?
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine has a molecular weight of 285.74 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 6440128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).